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/Francesca-0cb96358/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-0cb96358/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/Francesca-0cb96358/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-0cb96358/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/Francesca-0cb96358/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-0cb96358/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/Francesca-0cb96358/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-0cb96358/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/Francesca-0cb96358/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-0cb96358/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/Francesca-0cb96358/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-0cb96358/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/Francesca-0cb96358/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-0cb96358/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/Francesca-0cb96358/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-0cb96358/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/Francesca-0cb96358/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-0cb96358/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/Francesca-0cb96358/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-0cb96358/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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -161.388738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.388738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.388738 (E_RNA) where: Base-Base interactions energy: -68.515 where: short stacking energy: -67.349 Base-Backbone interact. energy: -0.711 local terms energy: -92.162770 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -251.296501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.296501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.296501 (E_RNA) where: Base-Base interactions energy: -156.485 where: short stacking energy: -68.495 Base-Backbone interact. energy: -0.302 local terms energy: -94.509039 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -252.005401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.005401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.005401 (E_RNA) where: Base-Base interactions energy: -150.440 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.664 local terms energy: -100.901722 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -17.053 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: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -167.108424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.108424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.108424 (E_RNA) where: Base-Base interactions energy: -76.706 where: short stacking energy: -38.662 Base-Backbone interact. energy: -0.300 local terms energy: -90.102645 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -278.043807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.043807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.043807 (E_RNA) where: Base-Base interactions energy: -176.401 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.372 local terms energy: -101.271381 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -224.645073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.645073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.645073 (E_RNA) where: Base-Base interactions energy: -143.711 where: short stacking energy: -68.070 Base-Backbone interact. energy: -0.030 local terms energy: -80.904121 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -129.364928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.364928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.364928 (E_RNA) where: Base-Base interactions energy: -49.996 where: short stacking energy: -35.534 Base-Backbone interact. energy: 0.567 local terms energy: -79.935665 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -126.858366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.858366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.858366 (E_RNA) where: Base-Base interactions energy: -53.451 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.128 local terms energy: -73.279431 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -11.850 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: 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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -230.646610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.646610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.646610 (E_RNA) where: Base-Base interactions energy: -131.198 where: short stacking energy: -79.511 Base-Backbone interact. energy: -0.167 local terms energy: -99.281364 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -340.398106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.398106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.398106 (E_RNA) where: Base-Base interactions energy: -233.550 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.885 local terms energy: -105.962781 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -161.427895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.427895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.427895 (E_RNA) where: Base-Base interactions energy: -82.318 where: short stacking energy: -56.842 Base-Backbone interact. energy: -0.182 local terms energy: -78.927725 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -12.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -258.847561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.847561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.847561 (E_RNA) where: Base-Base interactions energy: -164.068 where: short stacking energy: -74.591 Base-Backbone interact. energy: 0.339 local terms energy: -95.118455 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -143.180157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.180157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.180157 (E_RNA) where: Base-Base interactions energy: -74.305 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.454 local terms energy: -68.420634 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -110.204945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.204945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204945 (E_RNA) where: Base-Base interactions energy: -36.901 where: short stacking energy: -36.901 Base-Backbone interact. energy: -0.237 local terms energy: -73.066873 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -10.001 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: 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -259.853249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.853249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.853249 (E_RNA) where: Base-Base interactions energy: -151.157 where: short stacking energy: -94.194 Base-Backbone interact. energy: -0.108 local terms energy: -108.587910 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -30.164 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: 6 Temperature: 0.950000 Total energy: -260.050962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.050962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.050962 (E_RNA) where: Base-Base interactions energy: -150.118 where: short stacking energy: -84.364 Base-Backbone interact. energy: -0.175 local terms energy: -109.757381 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -350.903384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.903384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.903384 (E_RNA) where: Base-Base interactions energy: -232.341 where: short stacking energy: -97.133 Base-Backbone interact. energy: -0.126 local terms energy: -118.436309 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -16.274 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: 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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -288.533187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.533187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.533187 (E_RNA) where: Base-Base interactions energy: -189.170 where: short stacking energy: -74.243 Base-Backbone interact. energy: -0.649 local terms energy: -98.713940 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -164.749374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.749374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.749374 (E_RNA) where: Base-Base interactions energy: -78.442 where: short stacking energy: -44.747 Base-Backbone interact. energy: -0.253 local terms energy: -86.054786 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -14.274 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: 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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -130.026850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.026850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.026850 (E_RNA) where: Base-Base interactions energy: -57.873 where: short stacking energy: -49.905 Base-Backbone interact. energy: -1.777 local terms energy: -70.376383 where: bonds (distance) C4'-P energy: -4.577 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -122.588590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.588590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.588590 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -23.409 Base-Backbone interact. energy: -0.329 local terms energy: -72.023536 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -241.223281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.223281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.223281 (E_RNA) where: Base-Base interactions energy: -124.178 where: short stacking energy: -96.820 Base-Backbone interact. energy: -0.653 local terms energy: -116.392711 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -29.879 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -339.059741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.059741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.059741 (E_RNA) where: Base-Base interactions energy: -219.473 where: short stacking energy: -90.542 Base-Backbone interact. energy: -0.006 local terms energy: -119.580983 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -237.187501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.187501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.187501 (E_RNA) where: Base-Base interactions energy: -133.672 where: short stacking energy: -76.583 Base-Backbone interact. energy: -0.389 local terms energy: -103.126916 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -18.859 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -350.063618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.063618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.063618 (E_RNA) where: Base-Base interactions energy: -237.382 where: short stacking energy: -111.811 Base-Backbone interact. energy: -0.013 local terms energy: -112.668498 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.483 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: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -195.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.484183 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.424 local terms energy: -92.023676 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.283 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: 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: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -151.310258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.310258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.310258 (E_RNA) where: Base-Base interactions energy: -72.535 where: short stacking energy: -43.601 Base-Backbone interact. energy: -0.624 local terms energy: -78.151821 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -124.030668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030668 (E_RNA) where: Base-Base interactions energy: -57.990 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.238 local terms energy: -65.802477 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -114.120156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.120156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.120156 (E_RNA) where: Base-Base interactions energy: -44.528 where: short stacking energy: -38.810 Base-Backbone interact. energy: 0.556 local terms energy: -70.148500 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.493524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.493524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.493524 (E_RNA) where: Base-Base interactions energy: -46.127 where: short stacking energy: -39.798 Base-Backbone interact. energy: 1.277 local terms energy: -65.643459 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -334.746939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.746939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.746939 (E_RNA) where: Base-Base interactions energy: -219.783 where: short stacking energy: -87.811 Base-Backbone interact. energy: 0.338 local terms energy: -115.302044 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -230.655360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.655360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.655360 (E_RNA) where: Base-Base interactions energy: -123.567 where: short stacking energy: -77.195 Base-Backbone interact. energy: -0.375 local terms energy: -106.713303 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -22.606 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: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -366.825861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.825861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.825861 (E_RNA) where: Base-Base interactions energy: -250.918 where: short stacking energy: -104.811 Base-Backbone interact. energy: 0.742 local terms energy: -116.650665 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -27.464 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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -240.777069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.777069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.777069 (E_RNA) where: Base-Base interactions energy: -133.716 where: short stacking energy: -90.253 Base-Backbone interact. energy: 0.429 local terms energy: -107.489977 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -203.175112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.175112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.175112 (E_RNA) where: Base-Base interactions energy: -109.693 where: short stacking energy: -68.549 Base-Backbone interact. energy: -0.499 local terms energy: -92.983266 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -130.427049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.427049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.427049 (E_RNA) where: Base-Base interactions energy: -44.552 where: short stacking energy: -41.039 Base-Backbone interact. energy: 0.009 local terms energy: -85.884093 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -117.673139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.673139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.673139 (E_RNA) where: Base-Base interactions energy: -38.560 where: short stacking energy: -29.453 Base-Backbone interact. energy: -0.557 local terms energy: -78.555206 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: 2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -143.915696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.915696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.915696 (E_RNA) where: Base-Base interactions energy: -56.912 where: short stacking energy: -48.569 Base-Backbone interact. energy: -0.728 local terms energy: -86.275884 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -12.593 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -120.757387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.757387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.757387 (E_RNA) where: Base-Base interactions energy: -45.876 where: short stacking energy: -33.263 Base-Backbone interact. energy: 2.973 local terms energy: -77.854448 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -11.836 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: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -117.249473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.249473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.249473 (E_RNA) where: Base-Base interactions energy: -53.428 where: short stacking energy: -35.482 Base-Backbone interact. energy: 2.126 local terms energy: -65.947945 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -358.667260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.667260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.667260 (E_RNA) where: Base-Base interactions energy: -231.364 where: short stacking energy: -105.483 Base-Backbone interact. energy: -0.042 local terms energy: -127.261224 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -375.130726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.130726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.130726 (E_RNA) where: Base-Base interactions energy: -257.024 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.019 local terms energy: -118.087851 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -20.664 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -222.676753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.676753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.676753 (E_RNA) where: Base-Base interactions energy: -114.139 where: short stacking energy: -82.424 Base-Backbone interact. energy: -1.177 local terms energy: -107.361147 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -21.843 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: 9 Temperature: 1.050000 Total energy: -221.008556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.008556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.008556 (E_RNA) where: Base-Base interactions energy: -123.352 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.767 local terms energy: -96.888828 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -246.131554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.131554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.131554 (E_RNA) where: Base-Base interactions energy: -142.892 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.219 local terms energy: -103.020145 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -135.305137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.305137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.305137 (E_RNA) where: Base-Base interactions energy: -49.677 where: short stacking energy: -47.608 Base-Backbone interact. energy: -0.316 local terms energy: -85.311977 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -8.007 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: 9 Temperature: 1.200000 Total energy: -130.322212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.322212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.322212 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -45.484 Base-Backbone interact. energy: -0.303 local terms energy: -82.911156 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -5.572 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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -125.098384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.098384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.098384 (E_RNA) where: Base-Base interactions energy: -43.107 where: short stacking energy: -32.457 Base-Backbone interact. energy: -0.326 local terms energy: -81.665969 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -110.625074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.625074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.625074 (E_RNA) where: Base-Base interactions energy: -40.791 where: short stacking energy: -38.574 Base-Backbone interact. energy: 0.001 local terms energy: -69.835173 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -0.623 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: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -106.589116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.589116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.589116 (E_RNA) where: Base-Base interactions energy: -44.968 where: short stacking energy: -39.614 Base-Backbone interact. energy: -0.544 local terms energy: -61.077062 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -356.750243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.750243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.750243 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -106.876 Base-Backbone interact. energy: -0.891 local terms energy: -119.831462 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -37.817 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: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -392.897226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.897226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.897226 (E_RNA) where: Base-Base interactions energy: -265.259 where: short stacking energy: -117.197 Base-Backbone interact. energy: -0.041 local terms energy: -127.597463 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -35.992 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: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -213.231129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.231129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.231129 (E_RNA) where: Base-Base interactions energy: -113.311 where: short stacking energy: -70.030 Base-Backbone interact. energy: -0.579 local terms energy: -99.341076 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -221.361489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.361489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.361489 (E_RNA) where: Base-Base interactions energy: -126.091 where: short stacking energy: -85.280 Base-Backbone interact. energy: -0.916 local terms energy: -94.354067 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -16.600 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: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -214.528334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.528334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.528334 (E_RNA) where: Base-Base interactions energy: -128.427 where: short stacking energy: -63.432 Base-Backbone interact. energy: -0.502 local terms energy: -85.599237 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -12.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -144.653515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.653515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.653515 (E_RNA) where: Base-Base interactions energy: -64.471 where: short stacking energy: -48.610 Base-Backbone interact. energy: 0.056 local terms energy: -80.238502 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -137.771952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.771952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.771952 (E_RNA) where: Base-Base interactions energy: -53.619 where: short stacking energy: -48.330 Base-Backbone interact. energy: -0.265 local terms energy: -83.888527 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -7.097 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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -144.594447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.594447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.594447 (E_RNA) where: Base-Base interactions energy: -77.415 where: short stacking energy: -44.038 Base-Backbone interact. energy: -0.331 local terms energy: -66.849023 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -116.774849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.774849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.774849 (E_RNA) where: Base-Base interactions energy: -49.303 where: short stacking energy: -47.205 Base-Backbone interact. energy: 2.428 local terms energy: -69.899938 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -4.774 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: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -111.685850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.685850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.685850 (E_RNA) where: Base-Base interactions energy: -45.938 where: short stacking energy: -37.670 Base-Backbone interact. energy: -1.642 local terms energy: -64.106247 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -9.763 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: 2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -366.157964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.157964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.157964 (E_RNA) where: Base-Base interactions energy: -245.815 where: short stacking energy: -96.402 Base-Backbone interact. energy: -0.978 local terms energy: -119.365412 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -384.108712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.108712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.108712 (E_RNA) where: Base-Base interactions energy: -268.575 where: short stacking energy: -116.331 Base-Backbone interact. energy: -0.643 local terms energy: -114.891079 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -34.391 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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -209.204561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.204561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.204561 (E_RNA) where: Base-Base interactions energy: -113.517 where: short stacking energy: -66.796 Base-Backbone interact. energy: -0.325 local terms energy: -95.361725 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -18.061 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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -232.064951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.064951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.064951 (E_RNA) where: Base-Base interactions energy: -130.470 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.228 local terms energy: -101.366902 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -25.088 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: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -188.428315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.428315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.428315 (E_RNA) where: Base-Base interactions energy: -111.991 where: short stacking energy: -66.176 Base-Backbone interact. energy: 0.201 local terms energy: -76.638031 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -9.210 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: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -130.354770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.354770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.354770 (E_RNA) where: Base-Base interactions energy: -53.779 where: short stacking energy: -42.694 Base-Backbone interact. energy: -0.035 local terms energy: -76.541325 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -11.495 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: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -128.272335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.272335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.272335 (E_RNA) where: Base-Base interactions energy: -52.745 where: short stacking energy: -40.527 Base-Backbone interact. energy: -0.338 local terms energy: -75.188512 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -14.767 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: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -129.636437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.636437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.636437 (E_RNA) where: Base-Base interactions energy: -60.165 where: short stacking energy: -33.741 Base-Backbone interact. energy: -0.189 local terms energy: -69.281900 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: 0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -116.304830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.304830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.304830 (E_RNA) where: Base-Base interactions energy: -48.448 where: short stacking energy: -42.948 Base-Backbone interact. energy: 0.457 local terms energy: -68.314181 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -11.858 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -116.399790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.399790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.399790 (E_RNA) where: Base-Base interactions energy: -47.804 where: short stacking energy: -38.282 Base-Backbone interact. energy: 1.158 local terms energy: -69.753473 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -14.655 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: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -385.021084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.021084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.021084 (E_RNA) where: Base-Base interactions energy: -257.368 where: short stacking energy: -115.680 Base-Backbone interact. energy: -0.095 local terms energy: -127.557713 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -360.859020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.859020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.859020 (E_RNA) where: Base-Base interactions energy: -237.715 where: short stacking energy: -97.603 Base-Backbone interact. energy: -1.036 local terms energy: -122.108284 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -239.981735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.981735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.981735 (E_RNA) where: Base-Base interactions energy: -127.718 where: short stacking energy: -80.207 Base-Backbone interact. energy: -0.600 local terms energy: -111.664048 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -27.202 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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -192.982982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.982982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.982982 (E_RNA) where: Base-Base interactions energy: -106.967 where: short stacking energy: -58.664 Base-Backbone interact. energy: -0.199 local terms energy: -85.817566 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -175.496652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.496652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.496652 (E_RNA) where: Base-Base interactions energy: -90.820 where: short stacking energy: -57.170 Base-Backbone interact. energy: -0.364 local terms energy: -84.312404 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -9.675 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: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -185.170791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.170791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.170791 (E_RNA) where: Base-Base interactions energy: -91.847 where: short stacking energy: -53.153 Base-Backbone interact. energy: 0.132 local terms energy: -93.455123 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -12.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -135.097125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.097125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.097125 (E_RNA) where: Base-Base interactions energy: -49.594 where: short stacking energy: -46.129 Base-Backbone interact. energy: 0.245 local terms energy: -85.748471 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -10.996 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: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -145.432158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.432158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.432158 (E_RNA) where: Base-Base interactions energy: -82.992 where: short stacking energy: -48.549 Base-Backbone interact. energy: 2.087 local terms energy: -64.527238 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -123.221048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.221048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.221048 (E_RNA) where: Base-Base interactions energy: -38.293 where: short stacking energy: -35.647 Base-Backbone interact. energy: -0.111 local terms energy: -84.817476 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -9.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -106.586238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.586238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.586238 (E_RNA) where: Base-Base interactions energy: -32.705 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.334 local terms energy: -73.547023 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -385.233655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.233655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.233655 (E_RNA) where: Base-Base interactions energy: -254.749 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.228 local terms energy: -130.256942 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -358.048516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.048516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.048516 (E_RNA) where: Base-Base interactions energy: -246.660 where: short stacking energy: -98.958 Base-Backbone interact. energy: -0.187 local terms energy: -111.201550 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -33.163 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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -250.370621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.370621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.370621 (E_RNA) where: Base-Base interactions energy: -137.113 where: short stacking energy: -94.102 Base-Backbone interact. energy: -0.330 local terms energy: -112.927774 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -197.307809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.307809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.307809 (E_RNA) where: Base-Base interactions energy: -99.577 where: short stacking energy: -61.722 Base-Backbone interact. energy: -0.356 local terms energy: -97.374219 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -12.444 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: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -193.445554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.445554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.445554 (E_RNA) where: Base-Base interactions energy: -113.634 where: short stacking energy: -60.738 Base-Backbone interact. energy: -0.587 local terms energy: -79.224229 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -194.918913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.918913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.918913 (E_RNA) where: Base-Base interactions energy: -104.519 where: short stacking energy: -58.787 Base-Backbone interact. energy: 4.397 local terms energy: -94.797234 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -19.643 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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -178.383422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.383422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.383422 (E_RNA) where: Base-Base interactions energy: -81.656 where: short stacking energy: -55.302 Base-Backbone interact. energy: -1.142 local terms energy: -95.585612 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -11.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -121.540505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.540505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.540505 (E_RNA) where: Base-Base interactions energy: -39.470 where: short stacking energy: -37.033 Base-Backbone interact. energy: -0.255 local terms energy: -81.815998 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -117.723826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.723826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.723826 (E_RNA) where: Base-Base interactions energy: -44.618 where: short stacking energy: -43.292 Base-Backbone interact. energy: 1.656 local terms energy: -74.761964 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -8.306 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: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -100.428177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.428177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.428177 (E_RNA) where: Base-Base interactions energy: -31.198 where: short stacking energy: -30.040 Base-Backbone interact. energy: -0.274 local terms energy: -68.956286 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -14.708 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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -395.260495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.260495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.260495 (E_RNA) where: Base-Base interactions energy: -257.785 where: short stacking energy: -124.032 Base-Backbone interact. energy: -0.942 local terms energy: -136.533653 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -355.499636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.499636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.499636 (E_RNA) where: Base-Base interactions energy: -237.425 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.019 local terms energy: -118.055747 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -245.888796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.888796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.888796 (E_RNA) where: Base-Base interactions energy: -139.985 where: short stacking energy: -77.060 Base-Backbone interact. energy: -0.202 local terms energy: -105.701571 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -25.847 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: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -210.745685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.745685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.745685 (E_RNA) where: Base-Base interactions energy: -110.304 where: short stacking energy: -68.638 Base-Backbone interact. energy: -0.055 local terms energy: -100.387056 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -219.478782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.478782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.478782 (E_RNA) where: Base-Base interactions energy: -132.514 where: short stacking energy: -75.253 Base-Backbone interact. energy: 0.883 local terms energy: -87.847695 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -174.663187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.663187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.663187 (E_RNA) where: Base-Base interactions energy: -89.985 where: short stacking energy: -48.740 Base-Backbone interact. energy: -0.940 local terms energy: -83.738752 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -5.268 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: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -172.336822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.336822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.336822 (E_RNA) where: Base-Base interactions energy: -86.964 where: short stacking energy: -51.235 Base-Backbone interact. energy: -0.190 local terms energy: -85.182777 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -120.399338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.399338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.399338 (E_RNA) where: Base-Base interactions energy: -45.417 where: short stacking energy: -43.433 Base-Backbone interact. energy: 0.750 local terms energy: -75.732626 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -111.727517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.727517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.727517 (E_RNA) where: Base-Base interactions energy: -40.627 where: short stacking energy: -40.627 Base-Backbone interact. energy: -0.204 local terms energy: -70.896546 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -0.974 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: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -111.430403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.430403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.430403 (E_RNA) where: Base-Base interactions energy: -64.642 where: short stacking energy: -33.515 Base-Backbone interact. energy: -1.674 local terms energy: -45.114603 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -3.072 tors. eta vs tors. theta energy: 1.074 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: 15 Temperature: 0.900000 Total energy: -393.752605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.752605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.752605 (E_RNA) where: Base-Base interactions energy: -260.585 where: short stacking energy: -123.314 Base-Backbone interact. energy: -0.858 local terms energy: -132.310064 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -38.659 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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -347.635087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.635087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.635087 (E_RNA) where: Base-Base interactions energy: -224.912 where: short stacking energy: -94.323 Base-Backbone interact. energy: -0.134 local terms energy: -122.589410 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -33.611 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: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -254.579470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.579470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.579470 (E_RNA) where: Base-Base interactions energy: -143.907 where: short stacking energy: -97.608 Base-Backbone interact. energy: -0.554 local terms energy: -110.118769 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -16.823 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: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -243.594706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.594706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.594706 (E_RNA) where: Base-Base interactions energy: -150.625 where: short stacking energy: -79.677 Base-Backbone interact. energy: -0.059 local terms energy: -92.911283 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -199.723770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.723770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.723770 (E_RNA) where: Base-Base interactions energy: -112.899 where: short stacking energy: -68.422 Base-Backbone interact. energy: -0.243 local terms energy: -86.582609 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -191.842739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.842739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.842739 (E_RNA) where: Base-Base interactions energy: -113.580 where: short stacking energy: -60.186 Base-Backbone interact. energy: 0.359 local terms energy: -78.620964 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -14.955 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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -173.470450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.470450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.470450 (E_RNA) where: Base-Base interactions energy: -99.188 where: short stacking energy: -38.815 Base-Backbone interact. energy: -2.037 local terms energy: -72.246222 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -9.938 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: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -123.698060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.698060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.698060 (E_RNA) where: Base-Base interactions energy: -42.796 where: short stacking energy: -30.099 Base-Backbone interact. energy: -0.580 local terms energy: -80.321949 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -107.269791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.269791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.269791 (E_RNA) where: Base-Base interactions energy: -34.999 where: short stacking energy: -28.005 Base-Backbone interact. energy: -0.381 local terms energy: -71.889743 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -11.562 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: 15 Temperature: 1.350000 Total energy: -108.227892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.227892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.227892 (E_RNA) where: Base-Base interactions energy: -41.537 where: short stacking energy: -32.686 Base-Backbone interact. energy: -0.234 local terms energy: -66.457275 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: 6.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -394.372034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.372034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.372034 (E_RNA) where: Base-Base interactions energy: -268.709 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.011 local terms energy: -125.652407 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -359.111930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.111930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.111930 (E_RNA) where: Base-Base interactions energy: -249.632 where: short stacking energy: -97.385 Base-Backbone interact. energy: -0.005 local terms energy: -109.475382 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -29.646 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -243.678170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.678170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.678170 (E_RNA) where: Base-Base interactions energy: -138.997 where: short stacking energy: -78.582 Base-Backbone interact. energy: 0.290 local terms energy: -104.970792 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -225.461970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.461970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.461970 (E_RNA) where: Base-Base interactions energy: -127.250 where: short stacking energy: -80.147 Base-Backbone interact. energy: 0.484 local terms energy: -98.695654 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -196.305142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.305142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.305142 (E_RNA) where: Base-Base interactions energy: -107.762 where: short stacking energy: -60.236 Base-Backbone interact. energy: -0.157 local terms energy: -88.385741 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -12.122 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: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -146.725358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.725358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.725358 (E_RNA) where: Base-Base interactions energy: -59.463 where: short stacking energy: -51.149 Base-Backbone interact. energy: -0.131 local terms energy: -87.131369 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -8.393 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: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -168.810669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.810669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.810669 (E_RNA) where: Base-Base interactions energy: -86.382 where: short stacking energy: -49.657 Base-Backbone interact. energy: 2.095 local terms energy: -84.524334 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -127.350891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.350891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.350891 (E_RNA) where: Base-Base interactions energy: -61.646 where: short stacking energy: -33.575 Base-Backbone interact. energy: -0.500 local terms energy: -65.204568 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: 3.640 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: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -101.282138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.282138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.282138 (E_RNA) where: Base-Base interactions energy: -31.111 where: short stacking energy: -28.373 Base-Backbone interact. energy: 0.150 local terms energy: -70.320835 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: 3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -115.205418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.205418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.205418 (E_RNA) where: Base-Base interactions energy: -46.012 where: short stacking energy: -40.027 Base-Backbone interact. energy: 0.038 local terms energy: -69.231187 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -4.193 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: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -397.606322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.606322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.606322 (E_RNA) where: Base-Base interactions energy: -270.499 where: short stacking energy: -122.470 Base-Backbone interact. energy: -0.293 local terms energy: -126.813935 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -18.648 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: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -352.860125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.860125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.860125 (E_RNA) where: Base-Base interactions energy: -237.129 where: short stacking energy: -99.640 Base-Backbone interact. energy: -1.515 local terms energy: -114.216337 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -237.602495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.602495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.602495 (E_RNA) where: Base-Base interactions energy: -134.573 where: short stacking energy: -73.629 Base-Backbone interact. energy: -0.628 local terms energy: -102.401064 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -186.603077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.603077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.603077 (E_RNA) where: Base-Base interactions energy: -92.141 where: short stacking energy: -77.026 Base-Backbone interact. energy: 0.998 local terms energy: -95.460702 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -226.559492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.559492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.559492 (E_RNA) where: Base-Base interactions energy: -132.160 where: short stacking energy: -57.607 Base-Backbone interact. energy: -0.534 local terms energy: -93.865993 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -182.569268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.569268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.569268 (E_RNA) where: Base-Base interactions energy: -101.830 where: short stacking energy: -54.972 Base-Backbone interact. energy: 1.448 local terms energy: -82.187835 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -124.719519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.719519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.719519 (E_RNA) where: Base-Base interactions energy: -52.822 where: short stacking energy: -42.744 Base-Backbone interact. energy: -0.846 local terms energy: -71.051572 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -112.361725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.361725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.361725 (E_RNA) where: Base-Base interactions energy: -31.595 where: short stacking energy: -30.708 Base-Backbone interact. energy: -0.464 local terms energy: -80.301981 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -125.791483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.791483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.791483 (E_RNA) where: Base-Base interactions energy: -60.757 where: short stacking energy: -39.468 Base-Backbone interact. energy: -0.319 local terms energy: -64.715645 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -106.589561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.589561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.589561 (E_RNA) where: Base-Base interactions energy: -44.672 where: short stacking energy: -44.672 Base-Backbone interact. energy: -0.318 local terms energy: -61.599335 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -10.911 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -397.338576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.338576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.338576 (E_RNA) where: Base-Base interactions energy: -264.231 where: short stacking energy: -123.336 Base-Backbone interact. energy: -0.981 local terms energy: -132.125633 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -39.287 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: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -352.052993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.052993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.052993 (E_RNA) where: Base-Base interactions energy: -228.257 where: short stacking energy: -94.748 Base-Backbone interact. energy: -0.033 local terms energy: -123.763422 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -184.361691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.361691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.361691 (E_RNA) where: Base-Base interactions energy: -89.763 where: short stacking energy: -54.897 Base-Backbone interact. energy: -1.808 local terms energy: -92.790499 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -246.336407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.336407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.336407 (E_RNA) where: Base-Base interactions energy: -146.775 where: short stacking energy: -75.555 Base-Backbone interact. energy: 2.418 local terms energy: -101.979605 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -194.765813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.765813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.765813 (E_RNA) where: Base-Base interactions energy: -105.532 where: short stacking energy: -62.466 Base-Backbone interact. energy: -0.227 local terms energy: -89.007533 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -14.665 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: 18 Temperature: 1.150000 Total energy: -219.205561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.205561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.205561 (E_RNA) where: Base-Base interactions energy: -127.505 where: short stacking energy: -60.400 Base-Backbone interact. energy: -0.427 local terms energy: -91.272799 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -9.921 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: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -145.075848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.075848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.075848 (E_RNA) where: Base-Base interactions energy: -69.729 where: short stacking energy: -51.754 Base-Backbone interact. energy: -2.494 local terms energy: -72.853007 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -111.965240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.965240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.965240 (E_RNA) where: Base-Base interactions energy: -36.355 where: short stacking energy: -34.749 Base-Backbone interact. energy: -0.404 local terms energy: -75.206904 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -104.510385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.510385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.510385 (E_RNA) where: Base-Base interactions energy: -39.263 where: short stacking energy: -36.752 Base-Backbone interact. energy: 1.605 local terms energy: -66.851659 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: 0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -122.129895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.129895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.129895 (E_RNA) where: Base-Base interactions energy: -51.657 where: short stacking energy: -37.286 Base-Backbone interact. energy: -0.533 local terms energy: -69.939854 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: 1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -391.554572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.554572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.554572 (E_RNA) where: Base-Base interactions energy: -264.621 where: short stacking energy: -123.458 Base-Backbone interact. energy: -0.188 local terms energy: -126.745749 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -18.961 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -365.338087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.338087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.338087 (E_RNA) where: Base-Base interactions energy: -245.755 where: short stacking energy: -104.033 Base-Backbone interact. energy: -0.471 local terms energy: -119.112353 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -13.677 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -198.180837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.180837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.180837 (E_RNA) where: Base-Base interactions energy: -104.561 where: short stacking energy: -57.235 Base-Backbone interact. energy: -0.844 local terms energy: -92.775507 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -234.982670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.982670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.982670 (E_RNA) where: Base-Base interactions energy: -129.566 where: short stacking energy: -83.348 Base-Backbone interact. energy: -0.152 local terms energy: -105.265055 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -12.874 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: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -236.964838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.964838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.964838 (E_RNA) where: Base-Base interactions energy: -150.548 where: short stacking energy: -80.309 Base-Backbone interact. energy: 1.101 local terms energy: -87.518607 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -163.096455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.096455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.096455 (E_RNA) where: Base-Base interactions energy: -90.813 where: short stacking energy: -62.466 Base-Backbone interact. energy: -0.660 local terms energy: -71.623691 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -223.351577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.351577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.351577 (E_RNA) where: Base-Base interactions energy: -135.863 where: short stacking energy: -62.850 Base-Backbone interact. energy: 0.377 local terms energy: -87.865877 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -118.317458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.317458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.317458 (E_RNA) where: Base-Base interactions energy: -52.826 where: short stacking energy: -38.054 Base-Backbone interact. energy: -0.303 local terms energy: -65.189310 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -2.617 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: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -119.455056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.455056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.455056 (E_RNA) where: Base-Base interactions energy: -33.053 where: short stacking energy: -33.453 Base-Backbone interact. energy: -1.498 local terms energy: -84.904268 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -105.620278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.620278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.620278 (E_RNA) where: Base-Base interactions energy: -41.341 where: short stacking energy: -38.691 Base-Backbone interact. energy: -0.152 local terms energy: -64.127610 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -7.866 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: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -388.755992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.755992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.755992 (E_RNA) where: Base-Base interactions energy: -262.293 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.972 local terms energy: -125.490523 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -353.710243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.710243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.710243 (E_RNA) where: Base-Base interactions energy: -235.816 where: short stacking energy: -92.714 Base-Backbone interact. energy: -0.475 local terms energy: -117.419082 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -20.806 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: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -248.701949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.701949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.701949 (E_RNA) where: Base-Base interactions energy: -146.814 where: short stacking energy: -71.263 Base-Backbone interact. energy: -0.284 local terms energy: -101.603581 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -218.791881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.791881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.791881 (E_RNA) where: Base-Base interactions energy: -108.976 where: short stacking energy: -74.586 Base-Backbone interact. energy: -0.247 local terms energy: -109.568840 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -20.785 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: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -193.022094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.022094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.022094 (E_RNA) where: Base-Base interactions energy: -95.979 where: short stacking energy: -56.113 Base-Backbone interact. energy: -0.332 local terms energy: -96.711486 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -128.148507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.148507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.148507 (E_RNA) where: Base-Base interactions energy: -51.058 where: short stacking energy: -45.517 Base-Backbone interact. energy: -0.358 local terms energy: -76.733000 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -6.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -220.412597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.412597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.412597 (E_RNA) where: Base-Base interactions energy: -124.364 where: short stacking energy: -61.805 Base-Backbone interact. energy: 1.440 local terms energy: -97.488535 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -14.111 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: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -131.747981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.747981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.747981 (E_RNA) where: Base-Base interactions energy: -44.716 where: short stacking energy: -30.968 Base-Backbone interact. energy: -0.965 local terms energy: -86.067193 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -4.883 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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -113.160852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.160852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.160852 (E_RNA) where: Base-Base interactions energy: -42.843 where: short stacking energy: -33.352 Base-Backbone interact. energy: -0.317 local terms energy: -70.000318 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -109.920902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.920902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.920902 (E_RNA) where: Base-Base interactions energy: -37.770 where: short stacking energy: -34.535 Base-Backbone interact. energy: -0.440 local terms energy: -71.711188 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -395.681411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.681411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.681411 (E_RNA) where: Base-Base interactions energy: -268.818 where: short stacking energy: -120.095 Base-Backbone interact. energy: -0.291 local terms energy: -126.573039 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -356.471968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.471968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.471968 (E_RNA) where: Base-Base interactions energy: -233.535 where: short stacking energy: -100.623 Base-Backbone interact. energy: -0.578 local terms energy: -122.358632 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -36.611 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: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -259.473247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.473247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.473247 (E_RNA) where: Base-Base interactions energy: -146.648 where: short stacking energy: -86.804 Base-Backbone interact. energy: -0.498 local terms energy: -112.328006 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -28.332 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: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -219.732354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.732354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.732354 (E_RNA) where: Base-Base interactions energy: -134.136 where: short stacking energy: -65.250 Base-Backbone interact. energy: 2.110 local terms energy: -87.707064 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -13.519 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: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -200.076024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.076024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.076024 (E_RNA) where: Base-Base interactions energy: -99.474 where: short stacking energy: -66.234 Base-Backbone interact. energy: -1.158 local terms energy: -99.443986 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -242.743609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.743609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.743609 (E_RNA) where: Base-Base interactions energy: -150.772 where: short stacking energy: -57.465 Base-Backbone interact. energy: -2.014 local terms energy: -89.957652 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -13.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -134.145741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.145741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.145741 (E_RNA) where: Base-Base interactions energy: -48.813 where: short stacking energy: -42.294 Base-Backbone interact. energy: -0.023 local terms energy: -85.309887 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -6.600 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: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -123.736321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.736321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.736321 (E_RNA) where: Base-Base interactions energy: -57.217 where: short stacking energy: -35.841 Base-Backbone interact. energy: 2.078 local terms energy: -68.597380 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -128.291415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.291415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.291415 (E_RNA) where: Base-Base interactions energy: -59.418 where: short stacking energy: -31.027 Base-Backbone interact. energy: -0.813 local terms energy: -68.060625 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -1.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -112.158269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.158269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.158269 (E_RNA) where: Base-Base interactions energy: -37.416 where: short stacking energy: -37.416 Base-Backbone interact. energy: -0.348 local terms energy: -74.394777 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: 2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -392.977802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.977802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.977802 (E_RNA) where: Base-Base interactions energy: -267.975 where: short stacking energy: -123.516 Base-Backbone interact. energy: -0.024 local terms energy: -124.978506 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -358.317430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.317430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.317430 (E_RNA) where: Base-Base interactions energy: -248.202 where: short stacking energy: -103.323 Base-Backbone interact. energy: -0.018 local terms energy: -110.097284 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -16.301 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -256.584638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.584638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.584638 (E_RNA) where: Base-Base interactions energy: -160.216 where: short stacking energy: -75.118 Base-Backbone interact. energy: -0.253 local terms energy: -96.115608 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -16.089 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: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -249.051659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.051659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.051659 (E_RNA) where: Base-Base interactions energy: -144.673 where: short stacking energy: -76.753 Base-Backbone interact. energy: -0.542 local terms energy: -103.836908 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -245.132913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.132913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.132913 (E_RNA) where: Base-Base interactions energy: -141.257 where: short stacking energy: -69.357 Base-Backbone interact. energy: -1.677 local terms energy: -102.198877 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -185.995953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.995953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.995953 (E_RNA) where: Base-Base interactions energy: -95.289 where: short stacking energy: -53.032 Base-Backbone interact. energy: 1.491 local terms energy: -92.197805 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -135.032336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.032336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.032336 (E_RNA) where: Base-Base interactions energy: -50.971 where: short stacking energy: -42.241 Base-Backbone interact. energy: -0.241 local terms energy: -83.820582 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -4.381 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: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -119.082493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.082493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.082493 (E_RNA) where: Base-Base interactions energy: -46.816 where: short stacking energy: -42.047 Base-Backbone interact. energy: -0.534 local terms energy: -71.732315 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -111.774236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.774236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.774236 (E_RNA) where: Base-Base interactions energy: -49.734 where: short stacking energy: -30.886 Base-Backbone interact. energy: 1.296 local terms energy: -63.336987 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: 0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -110.293803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.293803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.293803 (E_RNA) where: Base-Base interactions energy: -50.410 where: short stacking energy: -31.583 Base-Backbone interact. energy: -0.478 local terms energy: -59.405989 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: 1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -394.781149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.781149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.781149 (E_RNA) where: Base-Base interactions energy: -265.516 where: short stacking energy: -121.685 Base-Backbone interact. energy: -0.026 local terms energy: -129.239236 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -351.838582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.838582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.838582 (E_RNA) where: Base-Base interactions energy: -237.809 where: short stacking energy: -96.757 Base-Backbone interact. energy: -0.588 local terms energy: -113.441466 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -240.623079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.623079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.623079 (E_RNA) where: Base-Base interactions energy: -153.597 where: short stacking energy: -66.568 Base-Backbone interact. energy: 0.111 local terms energy: -87.136622 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -243.342840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.342840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.342840 (E_RNA) where: Base-Base interactions energy: -142.335 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.255 local terms energy: -100.753461 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -226.165591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.165591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.165591 (E_RNA) where: Base-Base interactions energy: -131.950 where: short stacking energy: -74.194 Base-Backbone interact. energy: -0.026 local terms energy: -94.190090 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -196.574178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.574178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.574178 (E_RNA) where: Base-Base interactions energy: -103.953 where: short stacking energy: -59.980 Base-Backbone interact. energy: -0.096 local terms energy: -92.525260 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -128.923791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.923791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.923791 (E_RNA) where: Base-Base interactions energy: -51.939 where: short stacking energy: -39.791 Base-Backbone interact. energy: -0.562 local terms energy: -76.423109 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -121.470998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.470998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.470998 (E_RNA) where: Base-Base interactions energy: -48.348 where: short stacking energy: -31.690 Base-Backbone interact. energy: -0.129 local terms energy: -72.993697 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -121.561005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.561005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.561005 (E_RNA) where: Base-Base interactions energy: -45.946 where: short stacking energy: -34.134 Base-Backbone interact. energy: -0.157 local terms energy: -75.457874 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -118.150491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.150491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.150491 (E_RNA) where: Base-Base interactions energy: -59.823 where: short stacking energy: -46.206 Base-Backbone interact. energy: 2.306 local terms energy: -60.633251 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -9.790 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: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -388.936308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.936308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.936308 (E_RNA) where: Base-Base interactions energy: -265.277 where: short stacking energy: -125.318 Base-Backbone interact. energy: -0.010 local terms energy: -123.649293 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -360.123021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.123021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.123021 (E_RNA) where: Base-Base interactions energy: -242.911 where: short stacking energy: -103.736 Base-Backbone interact. energy: -0.801 local terms energy: -116.410800 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -18.106 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: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -237.136470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.136470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.136470 (E_RNA) where: Base-Base interactions energy: -133.708 where: short stacking energy: -76.384 Base-Backbone interact. energy: -0.005 local terms energy: -103.423383 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -243.465811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.465811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.465811 (E_RNA) where: Base-Base interactions energy: -137.396 where: short stacking energy: -67.337 Base-Backbone interact. energy: -0.442 local terms energy: -105.627757 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -188.747581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.747581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.747581 (E_RNA) where: Base-Base interactions energy: -103.771 where: short stacking energy: -63.404 Base-Backbone interact. energy: -0.827 local terms energy: -84.149756 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -169.848491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.848491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.848491 (E_RNA) where: Base-Base interactions energy: -93.108 where: short stacking energy: -48.975 Base-Backbone interact. energy: -0.568 local terms energy: -76.171873 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -11.166 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: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -123.041279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.041279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.041279 (E_RNA) where: Base-Base interactions energy: -45.865 where: short stacking energy: -37.242 Base-Backbone interact. energy: -0.168 local terms energy: -77.008773 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -7.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -128.657086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.657086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.657086 (E_RNA) where: Base-Base interactions energy: -60.543 where: short stacking energy: -38.577 Base-Backbone interact. energy: -0.052 local terms energy: -68.061613 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -10.086 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: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -111.324274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.324274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.324274 (E_RNA) where: Base-Base interactions energy: -51.150 where: short stacking energy: -31.215 Base-Backbone interact. energy: -0.054 local terms energy: -60.119726 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: 4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -102.708018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.708018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.708018 (E_RNA) where: Base-Base interactions energy: -32.292 where: short stacking energy: -27.816 Base-Backbone interact. energy: -0.512 local terms energy: -69.904094 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -402.300048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.300048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.300048 (E_RNA) where: Base-Base interactions energy: -270.478 where: short stacking energy: -121.753 Base-Backbone interact. energy: -1.673 local terms energy: -130.148906 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -355.598363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.598363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.598363 (E_RNA) where: Base-Base interactions energy: -239.777 where: short stacking energy: -95.094 Base-Backbone interact. energy: -0.178 local terms energy: -115.643449 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -234.728568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.728568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.728568 (E_RNA) where: Base-Base interactions energy: -137.858 where: short stacking energy: -66.667 Base-Backbone interact. energy: -0.151 local terms energy: -96.719733 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -16.539 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: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -261.412966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.412966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.412966 (E_RNA) where: Base-Base interactions energy: -158.863 where: short stacking energy: -77.422 Base-Backbone interact. energy: 0.449 local terms energy: -102.998340 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -22.133 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: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -198.085192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.085192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.085192 (E_RNA) where: Base-Base interactions energy: -108.747 where: short stacking energy: -65.812 Base-Backbone interact. energy: -0.180 local terms energy: -89.158787 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -10.769 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -149.988128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.988128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.988128 (E_RNA) where: Base-Base interactions energy: -56.415 where: short stacking energy: -54.749 Base-Backbone interact. energy: 0.175 local terms energy: -93.747894 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -153.400120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.400120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.400120 (E_RNA) where: Base-Base interactions energy: -77.779 where: short stacking energy: -45.212 Base-Backbone interact. energy: -0.307 local terms energy: -75.314347 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -127.705306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.705306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.705306 (E_RNA) where: Base-Base interactions energy: -59.190 where: short stacking energy: -28.746 Base-Backbone interact. energy: -0.204 local terms energy: -68.310413 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -114.283220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.283220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.283220 (E_RNA) where: Base-Base interactions energy: -47.218 where: short stacking energy: -47.218 Base-Backbone interact. energy: -0.203 local terms energy: -66.861761 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -103.662840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.662840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.662840 (E_RNA) where: Base-Base interactions energy: -36.230 where: short stacking energy: -36.059 Base-Backbone interact. energy: -0.925 local terms energy: -66.507641 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -392.744880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.744880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.744880 (E_RNA) where: Base-Base interactions energy: -256.002 where: short stacking energy: -120.445 Base-Backbone interact. energy: -0.015 local terms energy: -136.728530 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.592 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: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -355.020829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.020829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.020829 (E_RNA) where: Base-Base interactions energy: -235.885 where: short stacking energy: -96.318 Base-Backbone interact. energy: -0.697 local terms energy: -118.439171 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -33.288 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -257.418203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.418203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.418203 (E_RNA) where: Base-Base interactions energy: -162.548 where: short stacking energy: -62.041 Base-Backbone interact. energy: -0.381 local terms energy: -94.488518 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -252.071490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.071490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.071490 (E_RNA) where: Base-Base interactions energy: -163.682 where: short stacking energy: -80.500 Base-Backbone interact. energy: -0.766 local terms energy: -87.623896 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -185.457394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.457394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.457394 (E_RNA) where: Base-Base interactions energy: -101.983 where: short stacking energy: -50.875 Base-Backbone interact. energy: -0.237 local terms energy: -83.237130 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -8.223 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: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -132.327792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.327792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.327792 (E_RNA) where: Base-Base interactions energy: -55.172 where: short stacking energy: -46.284 Base-Backbone interact. energy: -0.152 local terms energy: -77.003716 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -11.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -123.722646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.722646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.722646 (E_RNA) where: Base-Base interactions energy: -51.682 where: short stacking energy: -37.971 Base-Backbone interact. energy: -0.188 local terms energy: -71.852616 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -122.582619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.582619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.582619 (E_RNA) where: Base-Base interactions energy: -47.360 where: short stacking energy: -36.422 Base-Backbone interact. energy: -1.685 local terms energy: -73.537625 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -3.397 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: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -123.792976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.792976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.792976 (E_RNA) where: Base-Base interactions energy: -61.795 where: short stacking energy: -22.670 Base-Backbone interact. energy: 0.610 local terms energy: -62.607978 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: 4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -100.952420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.952420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.952420 (E_RNA) where: Base-Base interactions energy: -34.121 where: short stacking energy: -27.452 Base-Backbone interact. energy: -1.554 local terms energy: -65.277857 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: 3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -390.377147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.377147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.377147 (E_RNA) where: Base-Base interactions energy: -263.415 where: short stacking energy: -118.422 Base-Backbone interact. energy: -0.011 local terms energy: -126.952035 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -357.065691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.065691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.065691 (E_RNA) where: Base-Base interactions energy: -243.770 where: short stacking energy: -106.372 Base-Backbone interact. energy: -1.288 local terms energy: -112.007316 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -259.357996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.357996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.357996 (E_RNA) where: Base-Base interactions energy: -161.115 where: short stacking energy: -77.520 Base-Backbone interact. energy: -1.987 local terms energy: -96.256240 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -15.380 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -291.275600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.275600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.275600 (E_RNA) where: Base-Base interactions energy: -181.907 where: short stacking energy: -80.346 Base-Backbone interact. energy: -0.185 local terms energy: -109.183669 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -198.920689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.920689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.920689 (E_RNA) where: Base-Base interactions energy: -110.348 where: short stacking energy: -67.763 Base-Backbone interact. energy: 0.123 local terms energy: -88.695828 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -161.135544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.135544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.135544 (E_RNA) where: Base-Base interactions energy: -84.688 where: short stacking energy: -49.566 Base-Backbone interact. energy: -1.477 local terms energy: -74.970145 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -15.173 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: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -124.071201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.071201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.071201 (E_RNA) where: Base-Base interactions energy: -55.205 where: short stacking energy: -49.987 Base-Backbone interact. energy: -0.975 local terms energy: -67.891017 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -125.208671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.208671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.208671 (E_RNA) where: Base-Base interactions energy: -51.510 where: short stacking energy: -32.018 Base-Backbone interact. energy: -0.221 local terms energy: -73.477996 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: 3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -119.257049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.257049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.257049 (E_RNA) where: Base-Base interactions energy: -41.828 where: short stacking energy: -31.183 Base-Backbone interact. energy: -0.245 local terms energy: -77.183594 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -1.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -112.398727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.398727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.398727 (E_RNA) where: Base-Base interactions energy: -40.554 where: short stacking energy: -32.110 Base-Backbone interact. energy: -1.098 local terms energy: -70.746668 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -13.281 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: 28 Temperature: 0.900000 Total energy: -395.260755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.260755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.260755 (E_RNA) where: Base-Base interactions energy: -272.037 where: short stacking energy: -130.579 Base-Backbone interact. energy: -0.020 local terms energy: -123.203883 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -36.185 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -355.336536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.336536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.336536 (E_RNA) where: Base-Base interactions energy: -240.584 where: short stacking energy: -93.096 Base-Backbone interact. energy: -0.163 local terms energy: -114.588990 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -14.274 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: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -323.115674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.115674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.115674 (E_RNA) where: Base-Base interactions energy: -217.387 where: short stacking energy: -96.237 Base-Backbone interact. energy: -0.635 local terms energy: -105.093748 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -244.861500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.861500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.861500 (E_RNA) where: Base-Base interactions energy: -148.515 where: short stacking energy: -80.174 Base-Backbone interact. energy: -0.832 local terms energy: -95.514507 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -204.194299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.194299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.194299 (E_RNA) where: Base-Base interactions energy: -111.881 where: short stacking energy: -72.804 Base-Backbone interact. energy: -0.071 local terms energy: -92.242392 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -14.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -173.240730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.240730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.240730 (E_RNA) where: Base-Base interactions energy: -86.304 where: short stacking energy: -57.547 Base-Backbone interact. energy: -1.742 local terms energy: -85.194699 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -10.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -129.949521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.949521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.949521 (E_RNA) where: Base-Base interactions energy: -48.616 where: short stacking energy: -48.616 Base-Backbone interact. energy: -0.094 local terms energy: -81.239262 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -9.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -136.431162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.431162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.431162 (E_RNA) where: Base-Base interactions energy: -57.606 where: short stacking energy: -57.501 Base-Backbone interact. energy: -0.054 local terms energy: -78.771084 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -11.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -118.286413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.286413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.286413 (E_RNA) where: Base-Base interactions energy: -55.930 where: short stacking energy: -37.299 Base-Backbone interact. energy: 0.176 local terms energy: -62.532468 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -8.003 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: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -104.381441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.381441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.381441 (E_RNA) where: Base-Base interactions energy: -42.470 where: short stacking energy: -37.342 Base-Backbone interact. energy: 0.792 local terms energy: -62.703831 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: 3.551 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: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -393.615147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.615147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.615147 (E_RNA) where: Base-Base interactions energy: -271.481 where: short stacking energy: -125.087 Base-Backbone interact. energy: -0.041 local terms energy: -122.092478 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -355.408599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.408599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.408599 (E_RNA) where: Base-Base interactions energy: -242.116 where: short stacking energy: -100.554 Base-Backbone interact. energy: -0.147 local terms energy: -113.146341 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -31.992 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: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -318.804806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.804806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.804806 (E_RNA) where: Base-Base interactions energy: -203.934 where: short stacking energy: -92.677 Base-Backbone interact. energy: -0.183 local terms energy: -114.687389 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -18.963 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: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -241.979111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.979111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.979111 (E_RNA) where: Base-Base interactions energy: -143.998 where: short stacking energy: -61.009 Base-Backbone interact. energy: -0.332 local terms energy: -97.648934 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -13.427 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: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -192.973605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.973605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.973605 (E_RNA) where: Base-Base interactions energy: -103.022 where: short stacking energy: -59.223 Base-Backbone interact. energy: -0.934 local terms energy: -89.017397 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -144.012102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.012102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.012102 (E_RNA) where: Base-Base interactions energy: -62.302 where: short stacking energy: -59.011 Base-Backbone interact. energy: -0.180 local terms energy: -81.530184 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -7.206 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: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -121.518581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.518581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.518581 (E_RNA) where: Base-Base interactions energy: -56.673 where: short stacking energy: -38.132 Base-Backbone interact. energy: -0.399 local terms energy: -64.445950 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: 1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -106.587816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.587816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.587816 (E_RNA) where: Base-Base interactions energy: -43.281 where: short stacking energy: -35.069 Base-Backbone interact. energy: -0.463 local terms energy: -62.843720 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -1.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -125.598514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.598514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.598514 (E_RNA) where: Base-Base interactions energy: -52.836 where: short stacking energy: -29.229 Base-Backbone interact. energy: -0.983 local terms energy: -71.779993 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: 0.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -108.772756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.772756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.772756 (E_RNA) where: Base-Base interactions energy: -35.360 where: short stacking energy: -32.316 Base-Backbone interact. energy: -1.344 local terms energy: -72.068996 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -388.595122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.595122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.595122 (E_RNA) where: Base-Base interactions energy: -256.483 where: short stacking energy: -111.164 Base-Backbone interact. energy: -0.699 local terms energy: -131.412977 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -355.688590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.688590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.688590 (E_RNA) where: Base-Base interactions energy: -241.583 where: short stacking energy: -99.567 Base-Backbone interact. energy: -0.067 local terms energy: -114.038700 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -10.847 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: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -344.251140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.251140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.251140 (E_RNA) where: Base-Base interactions energy: -230.628 where: short stacking energy: -103.619 Base-Backbone interact. energy: -1.480 local terms energy: -112.143204 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -249.971708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.971708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.971708 (E_RNA) where: Base-Base interactions energy: -154.318 where: short stacking energy: -69.605 Base-Backbone interact. energy: -0.065 local terms energy: -95.589404 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -226.115563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.115563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.115563 (E_RNA) where: Base-Base interactions energy: -134.356 where: short stacking energy: -67.359 Base-Backbone interact. energy: -0.215 local terms energy: -91.544250 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -21.399 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: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -146.949245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.949245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.949245 (E_RNA) where: Base-Base interactions energy: -59.115 where: short stacking energy: -44.836 Base-Backbone interact. energy: -0.071 local terms energy: -87.763644 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -10.237 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: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -142.391366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.391366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.391366 (E_RNA) where: Base-Base interactions energy: -60.092 where: short stacking energy: -45.979 Base-Backbone interact. energy: -1.887 local terms energy: -80.412581 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -120.889602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.889602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.889602 (E_RNA) where: Base-Base interactions energy: -48.488 where: short stacking energy: -40.790 Base-Backbone interact. energy: -0.333 local terms energy: -72.068684 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -118.739226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.739226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.739226 (E_RNA) where: Base-Base interactions energy: -47.369 where: short stacking energy: -45.577 Base-Backbone interact. energy: -0.236 local terms energy: -71.134321 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -2.599 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: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -124.556231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.556231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.556231 (E_RNA) where: Base-Base interactions energy: -43.021 where: short stacking energy: -34.459 Base-Backbone interact. energy: -0.205 local terms energy: -81.329721 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -394.140230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.140230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.140230 (E_RNA) where: Base-Base interactions energy: -271.291 where: short stacking energy: -114.159 Base-Backbone interact. energy: -0.385 local terms energy: -122.464510 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -35.028 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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -342.492109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.492109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.492109 (E_RNA) where: Base-Base interactions energy: -233.710 where: short stacking energy: -103.529 Base-Backbone interact. energy: -1.004 local terms energy: -107.778377 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -28.403 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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -344.818564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.818564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.818564 (E_RNA) where: Base-Base interactions energy: -229.617 where: short stacking energy: -100.664 Base-Backbone interact. energy: -0.685 local terms energy: -114.516435 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -16.082 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: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -251.198778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.198778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.198778 (E_RNA) where: Base-Base interactions energy: -153.307 where: short stacking energy: -80.577 Base-Backbone interact. energy: -0.922 local terms energy: -96.970214 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -209.652993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.652993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.652993 (E_RNA) where: Base-Base interactions energy: -120.494 where: short stacking energy: -55.284 Base-Backbone interact. energy: -0.332 local terms energy: -88.827040 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -9.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -150.325386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.325386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.325386 (E_RNA) where: Base-Base interactions energy: -77.870 where: short stacking energy: -59.057 Base-Backbone interact. energy: -0.111 local terms energy: -72.344422 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -3.322 tors. eta vs tors. theta energy: -17.309 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: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -138.145221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.145221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.145221 (E_RNA) where: Base-Base interactions energy: -51.572 where: short stacking energy: -40.125 Base-Backbone interact. energy: -0.336 local terms energy: -86.237357 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -129.965318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.965318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.965318 (E_RNA) where: Base-Base interactions energy: -54.273 where: short stacking energy: -43.787 Base-Backbone interact. energy: 0.129 local terms energy: -75.820806 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -2.044 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: 31 Temperature: 1.300000 Total energy: -112.376392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.376392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.376392 (E_RNA) where: Base-Base interactions energy: -39.972 where: short stacking energy: -33.190 Base-Backbone interact. energy: 0.454 local terms energy: -72.858676 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: 2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -104.632209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.632209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.632209 (E_RNA) where: Base-Base interactions energy: -38.144 where: short stacking energy: -36.186 Base-Backbone interact. energy: -0.226 local terms energy: -66.261578 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -391.944474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.944474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.944474 (E_RNA) where: Base-Base interactions energy: -268.180 where: short stacking energy: -122.130 Base-Backbone interact. energy: -0.007 local terms energy: -123.758086 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -342.278532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.278532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.278532 (E_RNA) where: Base-Base interactions energy: -224.104 where: short stacking energy: -89.341 Base-Backbone interact. energy: -0.272 local terms energy: -117.902328 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -335.977442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.977442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.977442 (E_RNA) where: Base-Base interactions energy: -244.075 where: short stacking energy: -106.336 Base-Backbone interact. energy: -0.309 local terms energy: -91.593865 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -28.755 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: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -242.998046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.998046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.998046 (E_RNA) where: Base-Base interactions energy: -145.709 where: short stacking energy: -70.267 Base-Backbone interact. energy: -0.042 local terms energy: -97.246961 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -13.542 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: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -206.896923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.896923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.896923 (E_RNA) where: Base-Base interactions energy: -111.758 where: short stacking energy: -61.989 Base-Backbone interact. energy: -0.095 local terms energy: -95.043921 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -158.312737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.312737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.312737 (E_RNA) where: Base-Base interactions energy: -60.492 where: short stacking energy: -51.226 Base-Backbone interact. energy: -0.526 local terms energy: -97.294878 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -8.035 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: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -166.733478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.733478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.733478 (E_RNA) where: Base-Base interactions energy: -80.454 where: short stacking energy: -53.070 Base-Backbone interact. energy: -0.227 local terms energy: -86.052180 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -13.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -135.180483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.180483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.180483 (E_RNA) where: Base-Base interactions energy: -65.306 where: short stacking energy: -38.664 Base-Backbone interact. energy: -0.568 local terms energy: -69.306943 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -116.808823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.808823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.808823 (E_RNA) where: Base-Base interactions energy: -37.161 where: short stacking energy: -31.830 Base-Backbone interact. energy: -0.089 local terms energy: -79.558923 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -107.999496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.999496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.999496 (E_RNA) where: Base-Base interactions energy: -49.607 where: short stacking energy: -27.404 Base-Backbone interact. energy: -1.079 local terms energy: -57.313876 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: 9.498 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: 33 Temperature: 0.900000 Total energy: -393.789370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.789370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.789370 (E_RNA) where: Base-Base interactions energy: -269.723 where: short stacking energy: -119.380 Base-Backbone interact. energy: -1.082 local terms energy: -122.984254 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -15.755 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: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -352.636359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.636359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.636359 (E_RNA) where: Base-Base interactions energy: -246.532 where: short stacking energy: -100.353 Base-Backbone interact. energy: -0.062 local terms energy: -106.042256 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -333.494611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.494611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.494611 (E_RNA) where: Base-Base interactions energy: -221.408 where: short stacking energy: -101.635 Base-Backbone interact. energy: -0.011 local terms energy: -112.075641 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -234.102389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.102389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.102389 (E_RNA) where: Base-Base interactions energy: -144.769 where: short stacking energy: -67.351 Base-Backbone interact. energy: -0.435 local terms energy: -88.898721 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -222.672914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.672914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.672914 (E_RNA) where: Base-Base interactions energy: -129.900 where: short stacking energy: -70.869 Base-Backbone interact. energy: 0.993 local terms energy: -93.765958 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -12.883 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: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -142.291724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.291724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.291724 (E_RNA) where: Base-Base interactions energy: -58.979 where: short stacking energy: -50.598 Base-Backbone interact. energy: -0.375 local terms energy: -82.936989 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -11.777 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: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -140.810129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.810129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.810129 (E_RNA) where: Base-Base interactions energy: -66.121 where: short stacking energy: -36.699 Base-Backbone interact. energy: -0.200 local terms energy: -74.489035 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -5.160 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -135.281775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.281775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.281775 (E_RNA) where: Base-Base interactions energy: -61.712 where: short stacking energy: -40.588 Base-Backbone interact. energy: -0.073 local terms energy: -73.496354 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -127.888416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.888416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.888416 (E_RNA) where: Base-Base interactions energy: -58.148 where: short stacking energy: -44.254 Base-Backbone interact. energy: -0.061 local terms energy: -69.679552 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -5.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -99.757782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.757782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.757782 (E_RNA) where: Base-Base interactions energy: -36.824 where: short stacking energy: -33.885 Base-Backbone interact. energy: 0.240 local terms energy: -63.174019 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -14.966 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -390.703299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.703299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.703299 (E_RNA) where: Base-Base interactions energy: -260.624 where: short stacking energy: -118.799 Base-Backbone interact. energy: -0.682 local terms energy: -129.396865 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -18.014 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: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -357.665896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.665896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.665896 (E_RNA) where: Base-Base interactions energy: -239.876 where: short stacking energy: -89.877 Base-Backbone interact. energy: -0.121 local terms energy: -117.668770 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -29.454 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -333.541318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.541318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.541318 (E_RNA) where: Base-Base interactions energy: -224.726 where: short stacking energy: -101.490 Base-Backbone interact. energy: -0.154 local terms energy: -108.661505 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -258.611630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.611630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.611630 (E_RNA) where: Base-Base interactions energy: -164.561 where: short stacking energy: -74.442 Base-Backbone interact. energy: -0.366 local terms energy: -93.684630 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -246.822253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.822253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.822253 (E_RNA) where: Base-Base interactions energy: -148.384 where: short stacking energy: -72.777 Base-Backbone interact. energy: -1.158 local terms energy: -97.280164 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -19.201 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: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -140.330952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.330952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.330952 (E_RNA) where: Base-Base interactions energy: -58.338 where: short stacking energy: -48.232 Base-Backbone interact. energy: -0.251 local terms energy: -81.742746 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -4.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -130.181305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.181305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.181305 (E_RNA) where: Base-Base interactions energy: -55.185 where: short stacking energy: -39.068 Base-Backbone interact. energy: 0.233 local terms energy: -75.228583 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -128.618024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.618024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.618024 (E_RNA) where: Base-Base interactions energy: -53.805 where: short stacking energy: -53.049 Base-Backbone interact. energy: 0.422 local terms energy: -75.235761 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -13.669 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: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -115.554897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.554897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.554897 (E_RNA) where: Base-Base interactions energy: -35.694 where: short stacking energy: -30.361 Base-Backbone interact. energy: -0.189 local terms energy: -79.672456 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -108.421765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.421765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.421765 (E_RNA) where: Base-Base interactions energy: -41.840 where: short stacking energy: -23.793 Base-Backbone interact. energy: -1.046 local terms energy: -65.535365 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: 4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -397.175289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.175289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.175289 (E_RNA) where: Base-Base interactions energy: -270.620 where: short stacking energy: -121.856 Base-Backbone interact. energy: -1.534 local terms energy: -125.021334 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -360.093958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.093958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.093958 (E_RNA) where: Base-Base interactions energy: -242.257 where: short stacking energy: -93.586 Base-Backbone interact. energy: -0.445 local terms energy: -117.391645 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -30.098 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: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -341.192478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.192478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.192478 (E_RNA) where: Base-Base interactions energy: -227.143 where: short stacking energy: -102.293 Base-Backbone interact. energy: 2.357 local terms energy: -116.407005 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -28.400 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: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -224.263595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.263595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.263595 (E_RNA) where: Base-Base interactions energy: -130.483 where: short stacking energy: -71.177 Base-Backbone interact. energy: -0.017 local terms energy: -93.764290 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -247.607146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.607146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.607146 (E_RNA) where: Base-Base interactions energy: -153.879 where: short stacking energy: -72.410 Base-Backbone interact. energy: 0.793 local terms energy: -94.521691 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -21.491 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: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -152.939143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.939143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.939143 (E_RNA) where: Base-Base interactions energy: -70.471 where: short stacking energy: -54.190 Base-Backbone interact. energy: -0.875 local terms energy: -81.593826 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -142.460047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.460047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.460047 (E_RNA) where: Base-Base interactions energy: -59.823 where: short stacking energy: -42.448 Base-Backbone interact. energy: -0.267 local terms energy: -82.370290 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -118.079368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.079368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.079368 (E_RNA) where: Base-Base interactions energy: -43.670 where: short stacking energy: -41.194 Base-Backbone interact. energy: -0.147 local terms energy: -74.261783 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -115.038542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.038542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.038542 (E_RNA) where: Base-Base interactions energy: -53.829 where: short stacking energy: -43.627 Base-Backbone interact. energy: -0.362 local terms energy: -60.847404 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -1.918 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: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -120.266542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.266542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.266542 (E_RNA) where: Base-Base interactions energy: -51.005 where: short stacking energy: -40.092 Base-Backbone interact. energy: 0.232 local terms energy: -69.494058 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -8.765 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: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -391.294646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.294646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.294646 (E_RNA) where: Base-Base interactions energy: -259.798 where: short stacking energy: -121.358 Base-Backbone interact. energy: -0.640 local terms energy: -130.855992 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -37.731 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: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -360.615993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.615993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.615993 (E_RNA) where: Base-Base interactions energy: -247.630 where: short stacking energy: -104.675 Base-Backbone interact. energy: -0.118 local terms energy: -112.867626 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -383.564387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.564387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.564387 (E_RNA) where: Base-Base interactions energy: -259.975 where: short stacking energy: -109.012 Base-Backbone interact. energy: -0.001 local terms energy: -123.588983 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -223.189449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.189449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.189449 (E_RNA) where: Base-Base interactions energy: -126.545 where: short stacking energy: -78.442 Base-Backbone interact. energy: 0.560 local terms energy: -97.204404 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -242.963328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.963328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.963328 (E_RNA) where: Base-Base interactions energy: -146.268 where: short stacking energy: -66.474 Base-Backbone interact. energy: -0.450 local terms energy: -96.245274 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -144.016946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.016946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.016946 (E_RNA) where: Base-Base interactions energy: -66.887 where: short stacking energy: -66.144 Base-Backbone interact. energy: -0.381 local terms energy: -76.748782 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -127.179423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.179423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.179423 (E_RNA) where: Base-Base interactions energy: -49.564 where: short stacking energy: -40.783 Base-Backbone interact. energy: -0.190 local terms energy: -77.424817 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -129.184194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.184194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.184194 (E_RNA) where: Base-Base interactions energy: -60.124 where: short stacking energy: -40.828 Base-Backbone interact. energy: -1.248 local terms energy: -67.812608 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -11.775 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: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -122.901451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.901451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.901451 (E_RNA) where: Base-Base interactions energy: -52.568 where: short stacking energy: -54.149 Base-Backbone interact. energy: -0.295 local terms energy: -70.039291 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -105.529276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.529276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.529276 (E_RNA) where: Base-Base interactions energy: -45.255 where: short stacking energy: -38.751 Base-Backbone interact. energy: -0.299 local terms energy: -59.975797 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -394.114669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.114669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.114669 (E_RNA) where: Base-Base interactions energy: -267.481 where: short stacking energy: -118.507 Base-Backbone interact. energy: -0.000 local terms energy: -126.633703 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -383.472549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.472549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.472549 (E_RNA) where: Base-Base interactions energy: -261.687 where: short stacking energy: -118.481 Base-Backbone interact. energy: -0.875 local terms energy: -120.911252 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -355.409163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.409163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.409163 (E_RNA) where: Base-Base interactions energy: -249.468 where: short stacking energy: -96.581 Base-Backbone interact. energy: -0.091 local terms energy: -105.850452 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -237.238839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.238839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.238839 (E_RNA) where: Base-Base interactions energy: -132.550 where: short stacking energy: -82.810 Base-Backbone interact. energy: -0.051 local terms energy: -104.637917 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -228.953180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.953180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.953180 (E_RNA) where: Base-Base interactions energy: -134.298 where: short stacking energy: -59.669 Base-Backbone interact. energy: 0.123 local terms energy: -94.778702 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -151.548965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.548965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.548965 (E_RNA) where: Base-Base interactions energy: -61.780 where: short stacking energy: -56.464 Base-Backbone interact. energy: -0.241 local terms energy: -89.528497 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -137.856747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.856747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.856747 (E_RNA) where: Base-Base interactions energy: -63.726 where: short stacking energy: -43.235 Base-Backbone interact. energy: -0.595 local terms energy: -73.535732 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -124.133909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.133909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.133909 (E_RNA) where: Base-Base interactions energy: -55.449 where: short stacking energy: -44.076 Base-Backbone interact. energy: 1.205 local terms energy: -69.889408 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -110.744395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.744395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.744395 (E_RNA) where: Base-Base interactions energy: -39.725 where: short stacking energy: -39.001 Base-Backbone interact. energy: -0.309 local terms energy: -70.710107 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -106.228668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.228668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.228668 (E_RNA) where: Base-Base interactions energy: -38.438 where: short stacking energy: -29.190 Base-Backbone interact. energy: -0.411 local terms energy: -67.379176 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: 5.281 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: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -390.845339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.845339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.845339 (E_RNA) where: Base-Base interactions energy: -269.155 where: short stacking energy: -118.080 Base-Backbone interact. energy: -0.020 local terms energy: -121.670189 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -381.582140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.582140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.582140 (E_RNA) where: Base-Base interactions energy: -252.040 where: short stacking energy: -107.160 Base-Backbone interact. energy: 0.824 local terms energy: -130.366208 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -36.217 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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -351.379387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.379387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.379387 (E_RNA) where: Base-Base interactions energy: -244.134 where: short stacking energy: -108.959 Base-Backbone interact. energy: -0.128 local terms energy: -107.116888 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -8.100 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: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -258.403118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.403118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.403118 (E_RNA) where: Base-Base interactions energy: -143.818 where: short stacking energy: -90.915 Base-Backbone interact. energy: -0.044 local terms energy: -114.540488 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -13.309 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: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -252.383821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.383821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.383821 (E_RNA) where: Base-Base interactions energy: -148.034 where: short stacking energy: -74.792 Base-Backbone interact. energy: -0.691 local terms energy: -103.658926 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -139.708100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.708100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.708100 (E_RNA) where: Base-Base interactions energy: -66.184 where: short stacking energy: -50.915 Base-Backbone interact. energy: 1.196 local terms energy: -74.720045 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -8.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -136.993913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.993913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.993913 (E_RNA) where: Base-Base interactions energy: -59.593 where: short stacking energy: -35.056 Base-Backbone interact. energy: -0.856 local terms energy: -76.545320 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -119.578395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.578395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.578395 (E_RNA) where: Base-Base interactions energy: -54.933 where: short stacking energy: -44.506 Base-Backbone interact. energy: -0.306 local terms energy: -64.339014 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -114.638052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.638052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.638052 (E_RNA) where: Base-Base interactions energy: -35.636 where: short stacking energy: -34.637 Base-Backbone interact. energy: -0.193 local terms energy: -78.809815 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -5.049 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: 38 Temperature: 1.350000 Total energy: -108.049571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.049571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.049571 (E_RNA) where: Base-Base interactions energy: -40.330 where: short stacking energy: -26.834 Base-Backbone interact. energy: -0.047 local terms energy: -67.672960 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -11.753 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: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -383.719459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.719459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.719459 (E_RNA) where: Base-Base interactions energy: -267.999 where: short stacking energy: -120.414 Base-Backbone interact. energy: -0.102 local terms energy: -115.618890 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -33.672 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: 39 Temperature: 0.950000 Total energy: -390.200501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.200501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.200501 (E_RNA) where: Base-Base interactions energy: -262.527 where: short stacking energy: -117.128 Base-Backbone interact. energy: -0.070 local terms energy: -127.602651 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -36.591 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: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -334.594380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.594380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.594380 (E_RNA) where: Base-Base interactions energy: -226.782 where: short stacking energy: -88.213 Base-Backbone interact. energy: -0.118 local terms energy: -107.694484 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -273.123125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.123125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.123125 (E_RNA) where: Base-Base interactions energy: -175.499 where: short stacking energy: -78.430 Base-Backbone interact. energy: -0.352 local terms energy: -97.272090 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -16.668 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: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -240.265513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.265513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.265513 (E_RNA) where: Base-Base interactions energy: -151.439 where: short stacking energy: -81.958 Base-Backbone interact. energy: -0.101 local terms energy: -88.724966 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -139.231173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.231173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.231173 (E_RNA) where: Base-Base interactions energy: -58.676 where: short stacking energy: -49.010 Base-Backbone interact. energy: -0.140 local terms energy: -80.415386 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -8.782 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: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -122.879454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.879454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.879454 (E_RNA) where: Base-Base interactions energy: -39.634 where: short stacking energy: -39.634 Base-Backbone interact. energy: -0.207 local terms energy: -83.038690 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -134.251762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.251762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.251762 (E_RNA) where: Base-Base interactions energy: -55.983 where: short stacking energy: -40.239 Base-Backbone interact. energy: -1.449 local terms energy: -76.819553 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -4.274 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -143.648075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.648075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.648075 (E_RNA) where: Base-Base interactions energy: -62.262 where: short stacking energy: -31.498 Base-Backbone interact. energy: 0.256 local terms energy: -81.641677 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -4.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -106.316273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.316273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.316273 (E_RNA) where: Base-Base interactions energy: -35.935 where: short stacking energy: -29.889 Base-Backbone interact. energy: -0.390 local terms energy: -69.991388 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -11.069 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: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -395.533043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.533043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.533043 (E_RNA) where: Base-Base interactions energy: -278.070 where: short stacking energy: -126.461 Base-Backbone interact. energy: -0.673 local terms energy: -116.790197 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -15.400 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: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -386.074375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.074375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.074375 (E_RNA) where: Base-Base interactions energy: -258.173 where: short stacking energy: -110.034 Base-Backbone interact. energy: -0.733 local terms energy: -127.168341 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -19.808 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: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -344.692459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.692459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.692459 (E_RNA) where: Base-Base interactions energy: -234.257 where: short stacking energy: -83.223 Base-Backbone interact. energy: -0.776 local terms energy: -109.659395 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -31.056 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: 40 Temperature: 1.050000 Total energy: -292.146891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.146891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.146891 (E_RNA) where: Base-Base interactions energy: -202.786 where: short stacking energy: -83.721 Base-Backbone interact. energy: -0.140 local terms energy: -89.221206 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -17.121 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: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -220.891055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.891055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.891055 (E_RNA) where: Base-Base interactions energy: -126.597 where: short stacking energy: -64.393 Base-Backbone interact. energy: -0.111 local terms energy: -94.183512 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -140.188421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.188421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.188421 (E_RNA) where: Base-Base interactions energy: -61.039 where: short stacking energy: -56.798 Base-Backbone interact. energy: -0.227 local terms energy: -78.921622 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -130.762149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.762149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.762149 (E_RNA) where: Base-Base interactions energy: -50.240 where: short stacking energy: -37.105 Base-Backbone interact. energy: -0.064 local terms energy: -80.458328 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -121.610156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.610156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.610156 (E_RNA) where: Base-Base interactions energy: -41.953 where: short stacking energy: -40.287 Base-Backbone interact. energy: -0.289 local terms energy: -79.368210 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -135.424700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.424700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.424700 (E_RNA) where: Base-Base interactions energy: -73.150 where: short stacking energy: -47.606 Base-Backbone interact. energy: -0.106 local terms energy: -62.168745 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -4.778 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: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -119.189294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.189294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.189294 (E_RNA) where: Base-Base interactions energy: -46.182 where: short stacking energy: -40.485 Base-Backbone interact. energy: 0.403 local terms energy: -73.410948 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -7.201 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: 41 Temperature: 0.900000 Total energy: -392.596092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.596092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.596092 (E_RNA) where: Base-Base interactions energy: -270.453 where: short stacking energy: -120.104 Base-Backbone interact. energy: -1.186 local terms energy: -120.957402 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -39.568 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: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -391.314590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.314590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.314590 (E_RNA) where: Base-Base interactions energy: -267.973 where: short stacking energy: -121.727 Base-Backbone interact. energy: -0.632 local terms energy: -122.710004 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -339.744690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.744690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.744690 (E_RNA) where: Base-Base interactions energy: -222.334 where: short stacking energy: -99.909 Base-Backbone interact. energy: -0.115 local terms energy: -117.296261 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -290.994317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.994317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.994317 (E_RNA) where: Base-Base interactions energy: -192.613 where: short stacking energy: -66.868 Base-Backbone interact. energy: 4.648 local terms energy: -103.029645 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -233.759379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.759379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.759379 (E_RNA) where: Base-Base interactions energy: -137.031 where: short stacking energy: -85.895 Base-Backbone interact. energy: -0.183 local terms energy: -96.545446 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -157.458212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.458212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.458212 (E_RNA) where: Base-Base interactions energy: -77.243 where: short stacking energy: -45.303 Base-Backbone interact. energy: -0.298 local terms energy: -79.916666 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -8.666 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: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -128.792017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.792017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.792017 (E_RNA) where: Base-Base interactions energy: -39.178 where: short stacking energy: -36.075 Base-Backbone interact. energy: -0.091 local terms energy: -89.523185 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -134.715493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.715493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.715493 (E_RNA) where: Base-Base interactions energy: -59.484 where: short stacking energy: -31.359 Base-Backbone interact. energy: -0.215 local terms energy: -75.016658 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: 2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -127.966912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.966912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.966912 (E_RNA) where: Base-Base interactions energy: -47.549 where: short stacking energy: -32.441 Base-Backbone interact. energy: -0.213 local terms energy: -80.204996 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -4.977 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: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -119.679050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.679050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.679050 (E_RNA) where: Base-Base interactions energy: -49.464 where: short stacking energy: -45.102 Base-Backbone interact. energy: 1.286 local terms energy: -71.500891 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -4.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -391.580791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.580791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.580791 (E_RNA) where: Base-Base interactions energy: -266.055 where: short stacking energy: -118.095 Base-Backbone interact. energy: 1.768 local terms energy: -127.293398 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -387.562542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.562542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.562542 (E_RNA) where: Base-Base interactions energy: -271.095 where: short stacking energy: -122.726 Base-Backbone interact. energy: -0.073 local terms energy: -116.394532 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -35.330 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -346.843481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.843481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.843481 (E_RNA) where: Base-Base interactions energy: -240.714 where: short stacking energy: -97.171 Base-Backbone interact. energy: -0.814 local terms energy: -105.316021 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -288.151632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.151632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.151632 (E_RNA) where: Base-Base interactions energy: -187.789 where: short stacking energy: -71.097 Base-Backbone interact. energy: 2.515 local terms energy: -102.878127 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -223.130601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.130601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.130601 (E_RNA) where: Base-Base interactions energy: -130.571 where: short stacking energy: -81.798 Base-Backbone interact. energy: -0.326 local terms energy: -92.233615 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -166.405648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.405648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.405648 (E_RNA) where: Base-Base interactions energy: -89.211 where: short stacking energy: -42.793 Base-Backbone interact. energy: 0.246 local terms energy: -77.440643 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -126.706089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.706089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.706089 (E_RNA) where: Base-Base interactions energy: -56.009 where: short stacking energy: -45.725 Base-Backbone interact. energy: -0.223 local terms energy: -70.474336 where: bonds (distance) C4'-P energy: -9.289 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -1.298 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: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -130.499581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.499581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.499581 (E_RNA) where: Base-Base interactions energy: -55.952 where: short stacking energy: -49.758 Base-Backbone interact. energy: -0.188 local terms energy: -74.359653 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -4.233 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: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -116.682273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.682273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.682273 (E_RNA) where: Base-Base interactions energy: -43.975 where: short stacking energy: -42.473 Base-Backbone interact. energy: -0.292 local terms energy: -72.415172 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -7.649 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: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -107.859708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.859708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.859708 (E_RNA) where: Base-Base interactions energy: -38.230 where: short stacking energy: -26.443 Base-Backbone interact. energy: -0.754 local terms energy: -68.875956 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: 2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -400.607842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.607842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.607842 (E_RNA) where: Base-Base interactions energy: -270.529 where: short stacking energy: -122.782 Base-Backbone interact. energy: -0.973 local terms energy: -129.105422 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -356.141779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.141779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.141779 (E_RNA) where: Base-Base interactions energy: -242.206 where: short stacking energy: -106.475 Base-Backbone interact. energy: -0.450 local terms energy: -113.486284 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -31.507 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -377.456069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.456069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.456069 (E_RNA) where: Base-Base interactions energy: -256.131 where: short stacking energy: -118.014 Base-Backbone interact. energy: -0.014 local terms energy: -121.311076 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -36.093 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: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -236.821078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.821078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.821078 (E_RNA) where: Base-Base interactions energy: -130.271 where: short stacking energy: -68.712 Base-Backbone interact. energy: -1.032 local terms energy: -105.517987 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -17.341 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: 43 Temperature: 1.100000 Total energy: -277.355432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.355432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.355432 (E_RNA) where: Base-Base interactions energy: -174.136 where: short stacking energy: -67.961 Base-Backbone interact. energy: -0.213 local terms energy: -103.005630 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -140.489994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.489994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.489994 (E_RNA) where: Base-Base interactions energy: -56.201 where: short stacking energy: -54.298 Base-Backbone interact. energy: -0.287 local terms energy: -84.002457 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -155.540638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.540638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.540638 (E_RNA) where: Base-Base interactions energy: -78.041 where: short stacking energy: -34.294 Base-Backbone interact. energy: -0.266 local terms energy: -77.233508 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -134.662905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.662905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.662905 (E_RNA) where: Base-Base interactions energy: -77.279 where: short stacking energy: -33.334 Base-Backbone interact. energy: -0.593 local terms energy: -56.790218 where: bonds (distance) C4'-P energy: -5.259 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -3.070 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -113.376712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.376712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.376712 (E_RNA) where: Base-Base interactions energy: -41.718 where: short stacking energy: -34.928 Base-Backbone interact. energy: -0.508 local terms energy: -71.150537 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: 1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -114.475169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.475169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.475169 (E_RNA) where: Base-Base interactions energy: -48.831 where: short stacking energy: -41.300 Base-Backbone interact. energy: -0.290 local terms energy: -65.353717 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -392.930922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.930922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.930922 (E_RNA) where: Base-Base interactions energy: -267.370 where: short stacking energy: -123.103 Base-Backbone interact. energy: -0.003 local terms energy: -125.557578 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -19.704 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -357.791834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.791834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.791834 (E_RNA) where: Base-Base interactions energy: -239.433 where: short stacking energy: -96.656 Base-Backbone interact. energy: -0.248 local terms energy: -118.111591 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -378.577701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.577701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.577701 (E_RNA) where: Base-Base interactions energy: -250.369 where: short stacking energy: -111.400 Base-Backbone interact. energy: -0.744 local terms energy: -127.464618 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -235.200770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.200770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.200770 (E_RNA) where: Base-Base interactions energy: -138.271 where: short stacking energy: -78.220 Base-Backbone interact. energy: 0.334 local terms energy: -97.263406 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -15.369 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: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -259.027952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.027952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.027952 (E_RNA) where: Base-Base interactions energy: -160.253 where: short stacking energy: -72.649 Base-Backbone interact. energy: -0.638 local terms energy: -98.137123 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -151.620406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.620406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.620406 (E_RNA) where: Base-Base interactions energy: -74.668 where: short stacking energy: -40.492 Base-Backbone interact. energy: 0.056 local terms energy: -77.008711 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -174.239678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.239678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.239678 (E_RNA) where: Base-Base interactions energy: -83.418 where: short stacking energy: -51.556 Base-Backbone interact. energy: -0.050 local terms energy: -90.772443 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -8.973 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: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -132.465382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.465382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.465382 (E_RNA) where: Base-Base interactions energy: -60.524 where: short stacking energy: -37.948 Base-Backbone interact. energy: -1.734 local terms energy: -70.207080 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -107.265113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.265113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.265113 (E_RNA) where: Base-Base interactions energy: -44.369 where: short stacking energy: -38.222 Base-Backbone interact. energy: -1.000 local terms energy: -61.895944 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -7.692 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: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -110.618019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.618019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.618019 (E_RNA) where: Base-Base interactions energy: -46.674 where: short stacking energy: -46.674 Base-Backbone interact. energy: -0.131 local terms energy: -63.813102 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -1.699 tors. eta vs tors. theta energy: -10.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -397.699887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.699887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.699887 (E_RNA) where: Base-Base interactions energy: -267.101 where: short stacking energy: -124.175 Base-Backbone interact. energy: -0.032 local terms energy: -130.567032 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -377.500598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.500598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.500598 (E_RNA) where: Base-Base interactions energy: -259.862 where: short stacking energy: -110.765 Base-Backbone interact. energy: 0.694 local terms energy: -118.332472 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -351.628229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.628229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.628229 (E_RNA) where: Base-Base interactions energy: -232.304 where: short stacking energy: -103.330 Base-Backbone interact. energy: -0.158 local terms energy: -119.165747 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -29.798 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: 45 Temperature: 1.050000 Total energy: -284.807714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.807714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.807714 (E_RNA) where: Base-Base interactions energy: -184.638 where: short stacking energy: -82.569 Base-Backbone interact. energy: -0.467 local terms energy: -99.702652 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -195.196450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.196450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.196450 (E_RNA) where: Base-Base interactions energy: -103.228 where: short stacking energy: -56.600 Base-Backbone interact. energy: -1.145 local terms energy: -90.823826 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -9.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -145.599450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.599450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.599450 (E_RNA) where: Base-Base interactions energy: -57.738 where: short stacking energy: -57.738 Base-Backbone interact. energy: -0.109 local terms energy: -87.752700 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -159.847159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.847159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.847159 (E_RNA) where: Base-Base interactions energy: -84.135 where: short stacking energy: -47.915 Base-Backbone interact. energy: -0.920 local terms energy: -74.792274 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -122.142184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.142184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.142184 (E_RNA) where: Base-Base interactions energy: -44.568 where: short stacking energy: -35.550 Base-Backbone interact. energy: -0.274 local terms energy: -77.300256 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -2.941 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: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -115.129333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.129333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.129333 (E_RNA) where: Base-Base interactions energy: -44.475 where: short stacking energy: -43.897 Base-Backbone interact. energy: -1.192 local terms energy: -69.462760 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -116.581263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.581263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.581263 (E_RNA) where: Base-Base interactions energy: -45.003 where: short stacking energy: -29.423 Base-Backbone interact. energy: -0.655 local terms energy: -70.923446 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -395.662272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.662272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.662272 (E_RNA) where: Base-Base interactions energy: -269.936 where: short stacking energy: -123.451 Base-Backbone interact. energy: -0.013 local terms energy: -125.713267 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -33.318 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: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -383.941986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.941986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.941986 (E_RNA) where: Base-Base interactions energy: -258.528 where: short stacking energy: -117.000 Base-Backbone interact. energy: -0.486 local terms energy: -124.927596 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -344.955328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.955328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.955328 (E_RNA) where: Base-Base interactions energy: -232.727 where: short stacking energy: -86.923 Base-Backbone interact. energy: -0.162 local terms energy: -112.066194 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.012 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: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -275.771276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.771276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.771276 (E_RNA) where: Base-Base interactions energy: -170.444 where: short stacking energy: -81.409 Base-Backbone interact. energy: -0.864 local terms energy: -104.462979 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -157.657203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.657203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.657203 (E_RNA) where: Base-Base interactions energy: -64.081 where: short stacking energy: -64.081 Base-Backbone interact. energy: -0.174 local terms energy: -93.401710 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -17.265 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: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -196.219738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.219738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.219738 (E_RNA) where: Base-Base interactions energy: -114.937 where: short stacking energy: -60.895 Base-Backbone interact. energy: 0.262 local terms energy: -81.544338 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -8.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -142.833714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.833714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.833714 (E_RNA) where: Base-Base interactions energy: -66.339 where: short stacking energy: -49.450 Base-Backbone interact. energy: -1.002 local terms energy: -75.493237 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -6.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -125.055709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.055709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.055709 (E_RNA) where: Base-Base interactions energy: -54.428 where: short stacking energy: -48.701 Base-Backbone interact. energy: 0.695 local terms energy: -71.322987 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -17.733 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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -105.310990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.310990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.310990 (E_RNA) where: Base-Base interactions energy: -31.707 where: short stacking energy: -30.484 Base-Backbone interact. energy: -0.690 local terms energy: -72.914405 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: 3.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -98.151499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.151499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.151499 (E_RNA) where: Base-Base interactions energy: -29.256 where: short stacking energy: -27.575 Base-Backbone interact. energy: -0.430 local terms energy: -68.465218 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -4.733 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: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -396.863917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.863917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.863917 (E_RNA) where: Base-Base interactions energy: -262.147 where: short stacking energy: -119.277 Base-Backbone interact. energy: 0.043 local terms energy: -134.760157 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -393.141530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.141530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.141530 (E_RNA) where: Base-Base interactions energy: -260.424 where: short stacking energy: -121.420 Base-Backbone interact. energy: -0.151 local terms energy: -132.565661 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -356.069766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.069766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.069766 (E_RNA) where: Base-Base interactions energy: -237.753 where: short stacking energy: -97.130 Base-Backbone interact. energy: -0.006 local terms energy: -118.310741 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -284.168344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.168344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.168344 (E_RNA) where: Base-Base interactions energy: -179.086 where: short stacking energy: -95.703 Base-Backbone interact. energy: -0.114 local terms energy: -104.968454 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -158.555991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.555991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.555991 (E_RNA) where: Base-Base interactions energy: -76.410 where: short stacking energy: -52.584 Base-Backbone interact. energy: -0.447 local terms energy: -81.699479 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -175.730926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.730926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.730926 (E_RNA) where: Base-Base interactions energy: -87.127 where: short stacking energy: -64.342 Base-Backbone interact. energy: 0.436 local terms energy: -89.040247 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -188.261781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.261781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.261781 (E_RNA) where: Base-Base interactions energy: -110.030 where: short stacking energy: -51.150 Base-Backbone interact. energy: -0.162 local terms energy: -78.070721 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -137.505438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.505438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.505438 (E_RNA) where: Base-Base interactions energy: -63.934 where: short stacking energy: -50.954 Base-Backbone interact. energy: -0.407 local terms energy: -73.164588 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -8.162 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: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -118.491913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.491913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.491913 (E_RNA) where: Base-Base interactions energy: -47.006 where: short stacking energy: -45.410 Base-Backbone interact. energy: 0.594 local terms energy: -72.079228 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: 0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -119.842873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.842873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.842873 (E_RNA) where: Base-Base interactions energy: -52.309 where: short stacking energy: -38.192 Base-Backbone interact. energy: -0.615 local terms energy: -66.919499 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -389.124736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.124736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.124736 (E_RNA) where: Base-Base interactions energy: -262.299 where: short stacking energy: -115.536 Base-Backbone interact. energy: -0.106 local terms energy: -126.719717 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -377.041858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.041858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.041858 (E_RNA) where: Base-Base interactions energy: -256.480 where: short stacking energy: -117.426 Base-Backbone interact. energy: -0.759 local terms energy: -119.803349 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -358.766423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.766423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.766423 (E_RNA) where: Base-Base interactions energy: -242.704 where: short stacking energy: -98.462 Base-Backbone interact. energy: -0.223 local terms energy: -115.839559 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -285.614295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.614295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.614295 (E_RNA) where: Base-Base interactions energy: -187.516 where: short stacking energy: -93.380 Base-Backbone interact. energy: -0.640 local terms energy: -97.457707 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -144.923366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.923366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.923366 (E_RNA) where: Base-Base interactions energy: -63.290 where: short stacking energy: -56.122 Base-Backbone interact. energy: -0.233 local terms energy: -81.399853 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -13.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -199.072660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.072660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.072660 (E_RNA) where: Base-Base interactions energy: -104.785 where: short stacking energy: -53.548 Base-Backbone interact. energy: 0.495 local terms energy: -94.782687 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -9.428 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: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -131.526282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.526282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.526282 (E_RNA) where: Base-Base interactions energy: -57.054 where: short stacking energy: -45.991 Base-Backbone interact. energy: 0.227 local terms energy: -74.699207 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -12.978 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: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -196.162427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.162427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.162427 (E_RNA) where: Base-Base interactions energy: -117.543 where: short stacking energy: -70.684 Base-Backbone interact. energy: -0.041 local terms energy: -78.578790 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -109.399598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.399598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.399598 (E_RNA) where: Base-Base interactions energy: -33.685 where: short stacking energy: -33.685 Base-Backbone interact. energy: 0.381 local terms energy: -76.095881 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -109.527502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.527502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.527502 (E_RNA) where: Base-Base interactions energy: -37.570 where: short stacking energy: -32.158 Base-Backbone interact. energy: -0.962 local terms energy: -70.994570 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -385.569106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.569106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.569106 (E_RNA) where: Base-Base interactions energy: -255.106 where: short stacking energy: -115.833 Base-Backbone interact. energy: 0.059 local terms energy: -130.521651 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -34.194 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -384.797616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.797616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.797616 (E_RNA) where: Base-Base interactions energy: -268.854 where: short stacking energy: -122.439 Base-Backbone interact. energy: -0.051 local terms energy: -115.892836 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -357.695073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.695073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.695073 (E_RNA) where: Base-Base interactions energy: -243.342 where: short stacking energy: -109.221 Base-Backbone interact. energy: -0.733 local terms energy: -113.620507 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -273.437917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.437917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.437917 (E_RNA) where: Base-Base interactions energy: -170.212 where: short stacking energy: -86.878 Base-Backbone interact. energy: -0.163 local terms energy: -103.063492 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -157.951436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.951436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.951436 (E_RNA) where: Base-Base interactions energy: -73.114 where: short stacking energy: -65.441 Base-Backbone interact. energy: -0.153 local terms energy: -84.684396 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -210.741874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.741874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.741874 (E_RNA) where: Base-Base interactions energy: -114.785 where: short stacking energy: -57.210 Base-Backbone interact. energy: 0.240 local terms energy: -96.197784 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -13.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -140.625727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.625727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.625727 (E_RNA) where: Base-Base interactions energy: -73.610 where: short stacking energy: -41.532 Base-Backbone interact. energy: -0.543 local terms energy: -66.473133 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: 1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -139.312224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.312224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.312224 (E_RNA) where: Base-Base interactions energy: -62.404 where: short stacking energy: -37.924 Base-Backbone interact. energy: -0.109 local terms energy: -76.799296 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -4.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -121.474878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.474878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.474878 (E_RNA) where: Base-Base interactions energy: -60.102 where: short stacking energy: -37.432 Base-Backbone interact. energy: 0.502 local terms energy: -61.875323 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: 1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -100.965482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.965482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.965482 (E_RNA) where: Base-Base interactions energy: -38.525 where: short stacking energy: -36.106 Base-Backbone interact. energy: 1.924 local terms energy: -64.364233 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -397.461592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.461592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.461592 (E_RNA) where: Base-Base interactions energy: -271.247 where: short stacking energy: -119.364 Base-Backbone interact. energy: -0.003 local terms energy: -126.211691 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -377.652327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.652327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.652327 (E_RNA) where: Base-Base interactions energy: -251.127 where: short stacking energy: -109.793 Base-Backbone interact. energy: -0.024 local terms energy: -126.500797 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -18.750 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: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -352.717340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.717340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.717340 (E_RNA) where: Base-Base interactions energy: -228.597 where: short stacking energy: -100.045 Base-Backbone interact. energy: -0.226 local terms energy: -123.894186 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -31.358 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: 50 Temperature: 1.050000 Total energy: -275.430897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.430897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.430897 (E_RNA) where: Base-Base interactions energy: -175.188 where: short stacking energy: -78.994 Base-Backbone interact. energy: -1.160 local terms energy: -99.083371 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -21.429 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: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -184.745099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.745099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.745099 (E_RNA) where: Base-Base interactions energy: -104.039 where: short stacking energy: -52.313 Base-Backbone interact. energy: -0.404 local terms energy: -80.302185 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -10.124 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: 50 Temperature: 1.150000 Total energy: -136.855983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.855983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.855983 (E_RNA) where: Base-Base interactions energy: -65.784 where: short stacking energy: -36.537 Base-Backbone interact. energy: -0.286 local terms energy: -70.786656 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -4.909 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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -130.159782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.159782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.159782 (E_RNA) where: Base-Base interactions energy: -54.297 where: short stacking energy: -50.074 Base-Backbone interact. energy: -0.184 local terms energy: -75.678428 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -10.184 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -15.556 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: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -168.255370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.255370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.255370 (E_RNA) where: Base-Base interactions energy: -82.552 where: short stacking energy: -40.361 Base-Backbone interact. energy: -0.166 local terms energy: -85.537615 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -5.274 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: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -107.155535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.155535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.155535 (E_RNA) where: Base-Base interactions energy: -38.976 where: short stacking energy: -38.051 Base-Backbone interact. energy: 0.417 local terms energy: -68.597010 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -104.842645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.842645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.842645 (E_RNA) where: Base-Base interactions energy: -31.303 where: short stacking energy: -30.400 Base-Backbone interact. energy: -0.332 local terms energy: -73.207829 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -392.236861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.236861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.236861 (E_RNA) where: Base-Base interactions energy: -264.104 where: short stacking energy: -117.929 Base-Backbone interact. energy: -0.239 local terms energy: -127.893762 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -386.072113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.072113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.072113 (E_RNA) where: Base-Base interactions energy: -261.434 where: short stacking energy: -121.159 Base-Backbone interact. energy: -0.296 local terms energy: -124.342149 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -337.710206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.710206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.710206 (E_RNA) where: Base-Base interactions energy: -231.194 where: short stacking energy: -93.958 Base-Backbone interact. energy: -0.921 local terms energy: -105.595256 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -292.810037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.810037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.810037 (E_RNA) where: Base-Base interactions energy: -195.342 where: short stacking energy: -75.360 Base-Backbone interact. energy: -0.020 local terms energy: -97.448073 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -195.372606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.372606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.372606 (E_RNA) where: Base-Base interactions energy: -99.429 where: short stacking energy: -60.493 Base-Backbone interact. energy: -0.151 local terms energy: -95.792673 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -12.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -147.964897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.964897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.964897 (E_RNA) where: Base-Base interactions energy: -67.586 where: short stacking energy: -43.739 Base-Backbone interact. energy: -0.218 local terms energy: -80.161032 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -9.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -134.521677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.521677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.521677 (E_RNA) where: Base-Base interactions energy: -52.441 where: short stacking energy: -51.238 Base-Backbone interact. energy: -0.000 local terms energy: -82.080496 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -175.118673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.118673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.118673 (E_RNA) where: Base-Base interactions energy: -109.841 where: short stacking energy: -54.039 Base-Backbone interact. energy: 0.636 local terms energy: -65.913850 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -3.670 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -114.652225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.652225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.652225 (E_RNA) where: Base-Base interactions energy: -44.078 where: short stacking energy: -40.108 Base-Backbone interact. energy: 0.473 local terms energy: -71.046833 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -10.501 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: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -103.205545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.205545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.205545 (E_RNA) where: Base-Base interactions energy: -48.294 where: short stacking energy: -34.087 Base-Backbone interact. energy: 3.131 local terms energy: -58.042562 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -392.347592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.347592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.347592 (E_RNA) where: Base-Base interactions energy: -264.264 where: short stacking energy: -118.827 Base-Backbone interact. energy: -0.170 local terms energy: -127.914048 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -34.281 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: 52 Temperature: 0.950000 Total energy: -392.704776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.704776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.704776 (E_RNA) where: Base-Base interactions energy: -269.866 where: short stacking energy: -113.281 Base-Backbone interact. energy: -0.801 local terms energy: -122.038154 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -316.301393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.301393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.301393 (E_RNA) where: Base-Base interactions energy: -202.734 where: short stacking energy: -93.670 Base-Backbone interact. energy: -0.212 local terms energy: -113.355459 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -282.141063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.141063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.141063 (E_RNA) where: Base-Base interactions energy: -189.623 where: short stacking energy: -85.671 Base-Backbone interact. energy: -0.032 local terms energy: -92.486445 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -20.749 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: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -201.569462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.569462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.569462 (E_RNA) where: Base-Base interactions energy: -99.742 where: short stacking energy: -73.393 Base-Backbone interact. energy: -0.622 local terms energy: -101.206361 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -139.733348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.733348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.733348 (E_RNA) where: Base-Base interactions energy: -49.387 where: short stacking energy: -49.387 Base-Backbone interact. energy: -1.046 local terms energy: -89.300934 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -194.106486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.106486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.106486 (E_RNA) where: Base-Base interactions energy: -110.843 where: short stacking energy: -68.134 Base-Backbone interact. energy: -0.102 local terms energy: -83.161822 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -126.755169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.755169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.755169 (E_RNA) where: Base-Base interactions energy: -52.855 where: short stacking energy: -49.414 Base-Backbone interact. energy: -0.208 local terms energy: -73.691516 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -4.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -109.365535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.365535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.365535 (E_RNA) where: Base-Base interactions energy: -30.759 where: short stacking energy: -30.379 Base-Backbone interact. energy: -0.138 local terms energy: -78.467989 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -6.552 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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -109.577612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.577612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.577612 (E_RNA) where: Base-Base interactions energy: -46.398 where: short stacking energy: -38.232 Base-Backbone interact. energy: -0.556 local terms energy: -62.624242 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: 3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -394.056759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.056759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.056759 (E_RNA) where: Base-Base interactions energy: -272.421 where: short stacking energy: -118.235 Base-Backbone interact. energy: -0.121 local terms energy: -121.514325 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -16.035 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: 53 Temperature: 0.950000 Total energy: -382.518148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.518148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.518148 (E_RNA) where: Base-Base interactions energy: -254.021 where: short stacking energy: -123.031 Base-Backbone interact. energy: -0.122 local terms energy: -128.375387 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -38.244 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -349.390366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.390366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.390366 (E_RNA) where: Base-Base interactions energy: -240.825 where: short stacking energy: -112.213 Base-Backbone interact. energy: -0.129 local terms energy: -108.436331 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -259.909506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.909506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.909506 (E_RNA) where: Base-Base interactions energy: -168.012 where: short stacking energy: -79.441 Base-Backbone interact. energy: -0.279 local terms energy: -91.617909 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -177.572756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.572756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.572756 (E_RNA) where: Base-Base interactions energy: -92.796 where: short stacking energy: -56.694 Base-Backbone interact. energy: -0.495 local terms energy: -84.281927 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -9.552 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: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -201.588043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.588043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.588043 (E_RNA) where: Base-Base interactions energy: -117.174 where: short stacking energy: -70.700 Base-Backbone interact. energy: 1.481 local terms energy: -85.895445 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -13.711 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: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -124.775973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.775973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.775973 (E_RNA) where: Base-Base interactions energy: -51.043 where: short stacking energy: -47.023 Base-Backbone interact. energy: 0.485 local terms energy: -74.218204 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -122.469016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.469016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.469016 (E_RNA) where: Base-Base interactions energy: -47.846 where: short stacking energy: -44.107 Base-Backbone interact. energy: -0.076 local terms energy: -74.547236 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -113.345643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.345643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.345643 (E_RNA) where: Base-Base interactions energy: -40.261 where: short stacking energy: -39.592 Base-Backbone interact. energy: -0.197 local terms energy: -72.887162 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -109.095066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.095066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.095066 (E_RNA) where: Base-Base interactions energy: -48.950 where: short stacking energy: -34.596 Base-Backbone interact. energy: -0.128 local terms energy: -60.017469 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -1.942 tors. eta vs tors. theta energy: -2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -391.716671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.716671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.716671 (E_RNA) where: Base-Base interactions energy: -267.944 where: short stacking energy: -113.107 Base-Backbone interact. energy: -0.285 local terms energy: -123.487512 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -33.604 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -386.547474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.547474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.547474 (E_RNA) where: Base-Base interactions energy: -262.899 where: short stacking energy: -121.509 Base-Backbone interact. energy: -0.052 local terms energy: -123.595965 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -349.211990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.211990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.211990 (E_RNA) where: Base-Base interactions energy: -236.830 where: short stacking energy: -103.153 Base-Backbone interact. energy: 0.122 local terms energy: -112.504146 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -27.230 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -271.330390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.330390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.330390 (E_RNA) where: Base-Base interactions energy: -172.085 where: short stacking energy: -84.519 Base-Backbone interact. energy: -0.557 local terms energy: -98.688343 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -20.919 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: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -220.694552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.694552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.694552 (E_RNA) where: Base-Base interactions energy: -140.491 where: short stacking energy: -66.064 Base-Backbone interact. energy: -0.361 local terms energy: -79.842915 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -14.046 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: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -137.649146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.649146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.649146 (E_RNA) where: Base-Base interactions energy: -51.504 where: short stacking energy: -39.451 Base-Backbone interact. energy: -0.855 local terms energy: -85.289731 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -11.000 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: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -131.632012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.632012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.632012 (E_RNA) where: Base-Base interactions energy: -52.032 where: short stacking energy: -33.762 Base-Backbone interact. energy: -0.262 local terms energy: -79.338098 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -17.334 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: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -127.243609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.243609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.243609 (E_RNA) where: Base-Base interactions energy: -52.463 where: short stacking energy: -43.059 Base-Backbone interact. energy: 0.861 local terms energy: -75.641467 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -8.696 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: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -115.609811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.609811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.609811 (E_RNA) where: Base-Base interactions energy: -56.714 where: short stacking energy: -38.616 Base-Backbone interact. energy: -0.448 local terms energy: -58.448297 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -7.736 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -127.154703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.154703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.154703 (E_RNA) where: Base-Base interactions energy: -49.131 where: short stacking energy: -49.131 Base-Backbone interact. energy: -0.760 local terms energy: -77.263804 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -387.007098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.007098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.007098 (E_RNA) where: Base-Base interactions energy: -263.724 where: short stacking energy: -118.953 Base-Backbone interact. energy: -0.017 local terms energy: -123.266874 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -33.025 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: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -391.193331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.193331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.193331 (E_RNA) where: Base-Base interactions energy: -265.352 where: short stacking energy: -123.498 Base-Backbone interact. energy: -0.631 local terms energy: -125.209854 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -36.464 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: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -331.359034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.359034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.359034 (E_RNA) where: Base-Base interactions energy: -222.205 where: short stacking energy: -100.931 Base-Backbone interact. energy: -0.051 local terms energy: -109.103163 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -308.360238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.360238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.360238 (E_RNA) where: Base-Base interactions energy: -196.544 where: short stacking energy: -92.810 Base-Backbone interact. energy: -0.216 local terms energy: -111.600691 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -25.796 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: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -251.063277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.063277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.063277 (E_RNA) where: Base-Base interactions energy: -146.802 where: short stacking energy: -75.930 Base-Backbone interact. energy: -0.187 local terms energy: -104.073896 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -140.925180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.925180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.925180 (E_RNA) where: Base-Base interactions energy: -57.730 where: short stacking energy: -52.658 Base-Backbone interact. energy: -0.056 local terms energy: -83.139643 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -127.261558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.261558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.261558 (E_RNA) where: Base-Base interactions energy: -57.558 where: short stacking energy: -45.132 Base-Backbone interact. energy: -0.246 local terms energy: -69.458165 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -118.344597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.344597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.344597 (E_RNA) where: Base-Base interactions energy: -50.899 where: short stacking energy: -47.496 Base-Backbone interact. energy: 0.144 local terms energy: -67.589345 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -110.892358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.892358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.892358 (E_RNA) where: Base-Base interactions energy: -43.912 where: short stacking energy: -26.043 Base-Backbone interact. energy: -0.474 local terms energy: -66.506455 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -112.654990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.654990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.654990 (E_RNA) where: Base-Base interactions energy: -41.902 where: short stacking energy: -33.854 Base-Backbone interact. energy: -0.059 local terms energy: -70.694378 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -399.131207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.131207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.131207 (E_RNA) where: Base-Base interactions energy: -269.929 where: short stacking energy: -123.681 Base-Backbone interact. energy: 0.119 local terms energy: -129.320559 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -387.818747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.818747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.818747 (E_RNA) where: Base-Base interactions energy: -272.285 where: short stacking energy: -125.773 Base-Backbone interact. energy: -2.819 local terms energy: -112.714742 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -15.100 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: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -314.610958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.610958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.610958 (E_RNA) where: Base-Base interactions energy: -208.002 where: short stacking energy: -92.993 Base-Backbone interact. energy: -0.607 local terms energy: -106.001573 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -300.239830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.239830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.239830 (E_RNA) where: Base-Base interactions energy: -197.240 where: short stacking energy: -88.646 Base-Backbone interact. energy: -1.304 local terms energy: -101.695984 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -228.588215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.588215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.588215 (E_RNA) where: Base-Base interactions energy: -131.843 where: short stacking energy: -51.691 Base-Backbone interact. energy: 0.673 local terms energy: -97.418696 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -11.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -132.716874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.716874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.716874 (E_RNA) where: Base-Base interactions energy: -49.241 where: short stacking energy: -39.745 Base-Backbone interact. energy: 1.363 local terms energy: -84.838943 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -130.766274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.766274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.766274 (E_RNA) where: Base-Base interactions energy: -46.567 where: short stacking energy: -44.224 Base-Backbone interact. energy: -0.417 local terms energy: -83.781997 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -123.037214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.037214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.037214 (E_RNA) where: Base-Base interactions energy: -49.765 where: short stacking energy: -49.579 Base-Backbone interact. energy: -0.032 local terms energy: -73.240093 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -130.804800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.804800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.804800 (E_RNA) where: Base-Base interactions energy: -40.979 where: short stacking energy: -40.807 Base-Backbone interact. energy: -0.187 local terms energy: -89.639020 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -10.287 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: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -113.360073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.360073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.360073 (E_RNA) where: Base-Base interactions energy: -49.921 where: short stacking energy: -40.026 Base-Backbone interact. energy: -0.046 local terms energy: -63.392722 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -389.370241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.370241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.370241 (E_RNA) where: Base-Base interactions energy: -257.921 where: short stacking energy: -114.553 Base-Backbone interact. energy: -0.607 local terms energy: -130.842303 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -383.260343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.260343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.260343 (E_RNA) where: Base-Base interactions energy: -262.721 where: short stacking energy: -119.922 Base-Backbone interact. energy: -0.413 local terms energy: -120.126801 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -32.662 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -346.078842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.078842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.078842 (E_RNA) where: Base-Base interactions energy: -222.629 where: short stacking energy: -99.631 Base-Backbone interact. energy: -0.941 local terms energy: -122.508672 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -37.117 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: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -290.692412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.692412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.692412 (E_RNA) where: Base-Base interactions energy: -201.840 where: short stacking energy: -85.531 Base-Backbone interact. energy: -1.181 local terms energy: -87.670751 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -234.036849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.036849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.036849 (E_RNA) where: Base-Base interactions energy: -146.067 where: short stacking energy: -70.480 Base-Backbone interact. energy: -0.115 local terms energy: -87.855515 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -124.975611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.975611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.975611 (E_RNA) where: Base-Base interactions energy: -40.699 where: short stacking energy: -38.823 Base-Backbone interact. energy: -0.904 local terms energy: -83.372966 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -128.058935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.058935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.058935 (E_RNA) where: Base-Base interactions energy: -41.566 where: short stacking energy: -35.881 Base-Backbone interact. energy: -0.251 local terms energy: -86.241982 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -14.506 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: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -160.599251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.599251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.599251 (E_RNA) where: Base-Base interactions energy: -82.098 where: short stacking energy: -37.200 Base-Backbone interact. energy: -0.229 local terms energy: -78.272178 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -4.056 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: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -112.352505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.352505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.352505 (E_RNA) where: Base-Base interactions energy: -46.779 where: short stacking energy: -43.350 Base-Backbone interact. energy: 0.090 local terms energy: -65.663869 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -124.555835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.555835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.555835 (E_RNA) where: Base-Base interactions energy: -59.257 where: short stacking energy: -36.940 Base-Backbone interact. energy: 1.225 local terms energy: -66.524194 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -15.741 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: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -388.336993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.336993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.336993 (E_RNA) where: Base-Base interactions energy: -265.200 where: short stacking energy: -114.772 Base-Backbone interact. energy: -0.002 local terms energy: -123.135643 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -383.630464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.630464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.630464 (E_RNA) where: Base-Base interactions energy: -263.761 where: short stacking energy: -120.679 Base-Backbone interact. energy: -0.303 local terms energy: -119.566823 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -33.734 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: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -338.190385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.190385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.190385 (E_RNA) where: Base-Base interactions energy: -233.258 where: short stacking energy: -100.321 Base-Backbone interact. energy: -0.206 local terms energy: -104.726155 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -30.877 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: 58 Temperature: 1.050000 Total energy: -313.092757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.092757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.092757 (E_RNA) where: Base-Base interactions energy: -207.876 where: short stacking energy: -91.075 Base-Backbone interact. energy: -0.629 local terms energy: -104.587369 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -20.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -226.618610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.618610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.618610 (E_RNA) where: Base-Base interactions energy: -125.271 where: short stacking energy: -71.329 Base-Backbone interact. energy: -0.120 local terms energy: -101.227341 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -180.426678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.426678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.426678 (E_RNA) where: Base-Base interactions energy: -98.241 where: short stacking energy: -52.962 Base-Backbone interact. energy: -0.124 local terms energy: -82.061558 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -10.961 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: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -212.906243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.906243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.906243 (E_RNA) where: Base-Base interactions energy: -127.157 where: short stacking energy: -57.891 Base-Backbone interact. energy: -1.047 local terms energy: -84.702467 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -119.827417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.827417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.827417 (E_RNA) where: Base-Base interactions energy: -43.738 where: short stacking energy: -34.100 Base-Backbone interact. energy: -0.159 local terms energy: -75.930627 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -6.517 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: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -108.481581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.481581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.481581 (E_RNA) where: Base-Base interactions energy: -33.600 where: short stacking energy: -33.600 Base-Backbone interact. energy: -1.126 local terms energy: -73.755176 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -100.897293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.897293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.897293 (E_RNA) where: Base-Base interactions energy: -34.632 where: short stacking energy: -25.460 Base-Backbone interact. energy: 1.687 local terms energy: -67.952324 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: 2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -392.143789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.143789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.143789 (E_RNA) where: Base-Base interactions energy: -268.615 where: short stacking energy: -124.099 Base-Backbone interact. energy: -0.023 local terms energy: -123.505704 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -20.430 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: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -384.399018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.399018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.399018 (E_RNA) where: Base-Base interactions energy: -257.542 where: short stacking energy: -116.471 Base-Backbone interact. energy: -0.044 local terms energy: -126.813285 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -33.591 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -337.994125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.994125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.994125 (E_RNA) where: Base-Base interactions energy: -225.387 where: short stacking energy: -89.675 Base-Backbone interact. energy: -0.535 local terms energy: -112.072081 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -289.030887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.030887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.030887 (E_RNA) where: Base-Base interactions energy: -180.406 where: short stacking energy: -86.145 Base-Backbone interact. energy: -0.212 local terms energy: -108.412311 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -12.851 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: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -209.393515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.393515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.393515 (E_RNA) where: Base-Base interactions energy: -115.270 where: short stacking energy: -64.424 Base-Backbone interact. energy: -0.071 local terms energy: -94.052518 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -245.553409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.553409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.553409 (E_RNA) where: Base-Base interactions energy: -157.377 where: short stacking energy: -68.045 Base-Backbone interact. energy: -0.092 local terms energy: -88.084623 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -17.359 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: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -209.082215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.082215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.082215 (E_RNA) where: Base-Base interactions energy: -118.398 where: short stacking energy: -65.939 Base-Backbone interact. energy: -0.529 local terms energy: -90.155003 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -10.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -149.690789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.690789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.690789 (E_RNA) where: Base-Base interactions energy: -65.472 where: short stacking energy: -50.893 Base-Backbone interact. energy: 0.424 local terms energy: -84.642781 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -12.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -116.671212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.671212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.671212 (E_RNA) where: Base-Base interactions energy: -48.740 where: short stacking energy: -48.740 Base-Backbone interact. energy: -0.277 local terms energy: -67.654978 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -113.036035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.036035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.036035 (E_RNA) where: Base-Base interactions energy: -44.276 where: short stacking energy: -37.526 Base-Backbone interact. energy: -0.451 local terms energy: -68.308534 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -398.452077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.452077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.452077 (E_RNA) where: Base-Base interactions energy: -269.634 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.575 local terms energy: -128.243124 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -17.943 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: 60 Temperature: 0.950000 Total energy: -385.980131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.980131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.980131 (E_RNA) where: Base-Base interactions energy: -252.137 where: short stacking energy: -115.741 Base-Backbone interact. energy: -0.621 local terms energy: -133.221990 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -350.090538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.090538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.090538 (E_RNA) where: Base-Base interactions energy: -244.470 where: short stacking energy: -97.106 Base-Backbone interact. energy: -0.398 local terms energy: -105.223390 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -293.385383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.385383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.385383 (E_RNA) where: Base-Base interactions energy: -188.212 where: short stacking energy: -92.259 Base-Backbone interact. energy: 0.996 local terms energy: -106.169340 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -26.124 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: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -282.959935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.959935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.959935 (E_RNA) where: Base-Base interactions energy: -171.004 where: short stacking energy: -77.264 Base-Backbone interact. energy: -0.652 local terms energy: -111.304132 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -210.316295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.316295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.316295 (E_RNA) where: Base-Base interactions energy: -106.859 where: short stacking energy: -59.508 Base-Backbone interact. energy: -0.186 local terms energy: -103.271781 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -184.357361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.357361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.357361 (E_RNA) where: Base-Base interactions energy: -89.052 where: short stacking energy: -47.630 Base-Backbone interact. energy: -0.819 local terms energy: -94.486890 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -9.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -188.610706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.610706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.610706 (E_RNA) where: Base-Base interactions energy: -113.264 where: short stacking energy: -54.345 Base-Backbone interact. energy: -0.561 local terms energy: -74.786468 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -107.080890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.080890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.080890 (E_RNA) where: Base-Base interactions energy: -41.476 where: short stacking energy: -40.827 Base-Backbone interact. energy: -0.111 local terms energy: -65.494541 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -105.869395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.869395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.869395 (E_RNA) where: Base-Base interactions energy: -35.080 where: short stacking energy: -34.578 Base-Backbone interact. energy: -0.201 local terms energy: -70.587952 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -2.892 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -385.138215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.138215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.138215 (E_RNA) where: Base-Base interactions energy: -263.162 where: short stacking energy: -115.673 Base-Backbone interact. energy: -0.073 local terms energy: -121.903194 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -374.097602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.097602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.097602 (E_RNA) where: Base-Base interactions energy: -256.437 where: short stacking energy: -112.780 Base-Backbone interact. energy: -0.286 local terms energy: -117.374864 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -340.885320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.885320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.885320 (E_RNA) where: Base-Base interactions energy: -224.272 where: short stacking energy: -90.310 Base-Backbone interact. energy: -0.642 local terms energy: -115.971051 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -292.653113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.653113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.653113 (E_RNA) where: Base-Base interactions energy: -187.484 where: short stacking energy: -82.470 Base-Backbone interact. energy: -0.780 local terms energy: -104.389283 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -285.667662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.667662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.667662 (E_RNA) where: Base-Base interactions energy: -194.922 where: short stacking energy: -96.945 Base-Backbone interact. energy: -0.595 local terms energy: -90.150123 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -203.957633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.957633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.957633 (E_RNA) where: Base-Base interactions energy: -113.078 where: short stacking energy: -63.589 Base-Backbone interact. energy: 1.945 local terms energy: -92.824293 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -167.369631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.369631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.369631 (E_RNA) where: Base-Base interactions energy: -96.467 where: short stacking energy: -48.514 Base-Backbone interact. energy: -2.110 local terms energy: -68.792502 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -182.623631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.623631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.623631 (E_RNA) where: Base-Base interactions energy: -84.773 where: short stacking energy: -44.355 Base-Backbone interact. energy: -1.345 local terms energy: -96.505144 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -11.796 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -120.448861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.448861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.448861 (E_RNA) where: Base-Base interactions energy: -44.902 where: short stacking energy: -43.950 Base-Backbone interact. energy: 1.421 local terms energy: -76.968328 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -11.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -105.788436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.788436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.788436 (E_RNA) where: Base-Base interactions energy: -35.282 where: short stacking energy: -30.151 Base-Backbone interact. energy: -0.216 local terms energy: -70.291210 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -388.003362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.003362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.003362 (E_RNA) where: Base-Base interactions energy: -268.560 where: short stacking energy: -115.587 Base-Backbone interact. energy: -0.396 local terms energy: -119.046771 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -34.601 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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -386.790503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.790503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.790503 (E_RNA) where: Base-Base interactions energy: -256.250 where: short stacking energy: -111.835 Base-Backbone interact. energy: -0.286 local terms energy: -130.254692 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -37.213 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -352.619754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.619754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.619754 (E_RNA) where: Base-Base interactions energy: -232.523 where: short stacking energy: -100.072 Base-Backbone interact. energy: 0.436 local terms energy: -120.533065 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -275.773720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.773720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.773720 (E_RNA) where: Base-Base interactions energy: -174.994 where: short stacking energy: -80.234 Base-Backbone interact. energy: 0.720 local terms energy: -101.499491 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -282.413505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.413505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.413505 (E_RNA) where: Base-Base interactions energy: -170.816 where: short stacking energy: -95.330 Base-Backbone interact. energy: -0.105 local terms energy: -111.491709 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -210.682306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.682306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.682306 (E_RNA) where: Base-Base interactions energy: -123.257 where: short stacking energy: -70.207 Base-Backbone interact. energy: 0.821 local terms energy: -88.245559 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -11.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -211.204871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.204871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.204871 (E_RNA) where: Base-Base interactions energy: -119.742 where: short stacking energy: -67.099 Base-Backbone interact. energy: -0.099 local terms energy: -91.363471 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -15.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -187.440557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.440557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.440557 (E_RNA) where: Base-Base interactions energy: -107.420 where: short stacking energy: -64.289 Base-Backbone interact. energy: -0.078 local terms energy: -79.943078 where: bonds (distance) C4'-P energy: -6.447 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -126.670617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.670617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.670617 (E_RNA) where: Base-Base interactions energy: -50.015 where: short stacking energy: -32.488 Base-Backbone interact. energy: -0.110 local terms energy: -76.545611 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -2.306 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: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -111.007397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.007397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.007397 (E_RNA) where: Base-Base interactions energy: -62.076 where: short stacking energy: -30.348 Base-Backbone interact. energy: -0.407 local terms energy: -48.524887 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: 9.868 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: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -384.004295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.004295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.004295 (E_RNA) where: Base-Base interactions energy: -266.606 where: short stacking energy: -116.806 Base-Backbone interact. energy: -0.880 local terms energy: -116.518128 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -379.466063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.466063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.466063 (E_RNA) where: Base-Base interactions energy: -258.239 where: short stacking energy: -115.977 Base-Backbone interact. energy: -0.653 local terms energy: -120.574344 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -343.041179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.041179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.041179 (E_RNA) where: Base-Base interactions energy: -235.805 where: short stacking energy: -101.719 Base-Backbone interact. energy: -0.005 local terms energy: -107.231771 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -28.982 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: 63 Temperature: 1.050000 Total energy: -291.912055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.912055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.912055 (E_RNA) where: Base-Base interactions energy: -189.992 where: short stacking energy: -83.970 Base-Backbone interact. energy: -0.332 local terms energy: -101.587803 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -265.633735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.633735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.633735 (E_RNA) where: Base-Base interactions energy: -171.162 where: short stacking energy: -68.111 Base-Backbone interact. energy: 0.127 local terms energy: -94.598666 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -17.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -207.743951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.743951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.743951 (E_RNA) where: Base-Base interactions energy: -109.142 where: short stacking energy: -66.662 Base-Backbone interact. energy: -0.109 local terms energy: -98.491991 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -18.420 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: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -202.254896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.254896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.254896 (E_RNA) where: Base-Base interactions energy: -112.041 where: short stacking energy: -66.029 Base-Backbone interact. energy: -0.206 local terms energy: -90.007895 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -182.315001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.315001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.315001 (E_RNA) where: Base-Base interactions energy: -105.560 where: short stacking energy: -64.061 Base-Backbone interact. energy: -0.134 local terms energy: -76.620402 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -9.763 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: 63 Temperature: 1.300000 Total energy: -114.084191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.084191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.084191 (E_RNA) where: Base-Base interactions energy: -44.930 where: short stacking energy: -41.167 Base-Backbone interact. energy: -0.199 local terms energy: -68.955411 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -100.541319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.541319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.541319 (E_RNA) where: Base-Base interactions energy: -28.453 where: short stacking energy: -21.880 Base-Backbone interact. energy: -1.354 local terms energy: -70.734522 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: 4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -390.846167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.846167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.846167 (E_RNA) where: Base-Base interactions energy: -261.811 where: short stacking energy: -117.440 Base-Backbone interact. energy: -0.001 local terms energy: -129.033636 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -385.897640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.897640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.897640 (E_RNA) where: Base-Base interactions energy: -262.322 where: short stacking energy: -119.133 Base-Backbone interact. energy: -0.062 local terms energy: -123.513879 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -341.477797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.477797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.477797 (E_RNA) where: Base-Base interactions energy: -228.589 where: short stacking energy: -96.301 Base-Backbone interact. energy: -0.041 local terms energy: -112.847449 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -11.794 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: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -296.855377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.855377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.855377 (E_RNA) where: Base-Base interactions energy: -203.770 where: short stacking energy: -68.192 Base-Backbone interact. energy: -0.124 local terms energy: -92.960825 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -268.989779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.989779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.989779 (E_RNA) where: Base-Base interactions energy: -179.111 where: short stacking energy: -73.364 Base-Backbone interact. energy: -0.139 local terms energy: -89.739579 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -197.608849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.608849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.608849 (E_RNA) where: Base-Base interactions energy: -106.351 where: short stacking energy: -54.499 Base-Backbone interact. energy: -1.758 local terms energy: -89.499265 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -10.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -205.982808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.982808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.982808 (E_RNA) where: Base-Base interactions energy: -120.943 where: short stacking energy: -70.614 Base-Backbone interact. energy: -0.662 local terms energy: -84.377866 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -11.846 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: 64 Temperature: 1.250000 Total energy: -195.326969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.326969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.326969 (E_RNA) where: Base-Base interactions energy: -109.407 where: short stacking energy: -55.663 Base-Backbone interact. energy: -2.373 local terms energy: -83.546860 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -7.947 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: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -110.693522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.693522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.693522 (E_RNA) where: Base-Base interactions energy: -48.909 where: short stacking energy: -48.064 Base-Backbone interact. energy: -0.307 local terms energy: -61.477575 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: 4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -99.681456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.681456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.681456 (E_RNA) where: Base-Base interactions energy: -32.303 where: short stacking energy: -31.705 Base-Backbone interact. energy: -0.106 local terms energy: -67.272551 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -388.341439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.341439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.341439 (E_RNA) where: Base-Base interactions energy: -258.915 where: short stacking energy: -112.983 Base-Backbone interact. energy: -0.253 local terms energy: -129.173405 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -381.531563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.531563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.531563 (E_RNA) where: Base-Base interactions energy: -258.215 where: short stacking energy: -118.234 Base-Backbone interact. energy: -0.019 local terms energy: -123.297274 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -22.813 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: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -349.359778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.359778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.359778 (E_RNA) where: Base-Base interactions energy: -240.649 where: short stacking energy: -103.948 Base-Backbone interact. energy: -0.685 local terms energy: -108.025399 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -35.545 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -291.454107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.454107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.454107 (E_RNA) where: Base-Base interactions energy: -195.021 where: short stacking energy: -79.246 Base-Backbone interact. energy: 0.051 local terms energy: -96.483700 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -300.661329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.661329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.661329 (E_RNA) where: Base-Base interactions energy: -200.693 where: short stacking energy: -82.711 Base-Backbone interact. energy: -0.429 local terms energy: -99.539476 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -19.484 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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -197.350547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.350547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.350547 (E_RNA) where: Base-Base interactions energy: -109.775 where: short stacking energy: -54.038 Base-Backbone interact. energy: -0.234 local terms energy: -87.341941 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -8.276 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -207.946194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.946194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.946194 (E_RNA) where: Base-Base interactions energy: -112.450 where: short stacking energy: -47.136 Base-Backbone interact. energy: -0.247 local terms energy: -95.248461 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -192.255158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.255158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.255158 (E_RNA) where: Base-Base interactions energy: -104.904 where: short stacking energy: -55.288 Base-Backbone interact. energy: 0.569 local terms energy: -87.920326 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -128.806701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.806701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.806701 (E_RNA) where: Base-Base interactions energy: -53.878 where: short stacking energy: -43.607 Base-Backbone interact. energy: -0.432 local terms energy: -74.496262 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -12.228 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: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -120.262964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.262964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.262964 (E_RNA) where: Base-Base interactions energy: -41.035 where: short stacking energy: -32.435 Base-Backbone interact. energy: -0.591 local terms energy: -78.636522 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -387.931260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.931260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.931260 (E_RNA) where: Base-Base interactions energy: -263.753 where: short stacking energy: -122.904 Base-Backbone interact. energy: -0.003 local terms energy: -124.175225 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -385.023991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.023991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.023991 (E_RNA) where: Base-Base interactions energy: -269.210 where: short stacking energy: -115.220 Base-Backbone interact. energy: -0.117 local terms energy: -115.697024 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -32.063 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: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -338.300216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.300216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.300216 (E_RNA) where: Base-Base interactions energy: -228.292 where: short stacking energy: -94.068 Base-Backbone interact. energy: -0.539 local terms energy: -109.469202 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -284.321614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.321614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.321614 (E_RNA) where: Base-Base interactions energy: -189.573 where: short stacking energy: -77.886 Base-Backbone interact. energy: -1.045 local terms energy: -93.703234 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -15.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -217.470047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.470047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.470047 (E_RNA) where: Base-Base interactions energy: -119.722 where: short stacking energy: -73.859 Base-Backbone interact. energy: -1.705 local terms energy: -96.042646 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -305.073626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.073626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.073626 (E_RNA) where: Base-Base interactions energy: -209.069 where: short stacking energy: -92.955 Base-Backbone interact. energy: -0.398 local terms energy: -95.606975 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -199.280471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.280471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.280471 (E_RNA) where: Base-Base interactions energy: -124.587 where: short stacking energy: -69.776 Base-Backbone interact. energy: -0.170 local terms energy: -74.523543 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -13.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -187.131721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.131721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.131721 (E_RNA) where: Base-Base interactions energy: -109.990 where: short stacking energy: -59.949 Base-Backbone interact. energy: -0.087 local terms energy: -77.054778 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -13.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -113.314035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.314035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.314035 (E_RNA) where: Base-Base interactions energy: -46.877 where: short stacking energy: -46.877 Base-Backbone interact. energy: -0.143 local terms energy: -66.294394 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -107.217556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.217556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.217556 (E_RNA) where: Base-Base interactions energy: -44.927 where: short stacking energy: -44.927 Base-Backbone interact. energy: -0.092 local terms energy: -62.198539 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: 0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -398.978329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.978329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.978329 (E_RNA) where: Base-Base interactions energy: -274.630 where: short stacking energy: -125.343 Base-Backbone interact. energy: -0.415 local terms energy: -123.934192 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -15.215 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: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -379.976995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.976995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.976995 (E_RNA) where: Base-Base interactions energy: -261.842 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.874 local terms energy: -117.260761 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -338.349816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.349816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.349816 (E_RNA) where: Base-Base interactions energy: -235.319 where: short stacking energy: -96.502 Base-Backbone interact. energy: -0.003 local terms energy: -103.027860 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -31.247 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: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -294.067036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.067036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.067036 (E_RNA) where: Base-Base interactions energy: -186.401 where: short stacking energy: -81.517 Base-Backbone interact. energy: -0.766 local terms energy: -106.899647 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -214.750899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.750899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.750899 (E_RNA) where: Base-Base interactions energy: -124.096 where: short stacking energy: -65.987 Base-Backbone interact. energy: -0.759 local terms energy: -89.896356 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -13.194 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: 67 Temperature: 1.150000 Total energy: -301.786590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.786590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.786590 (E_RNA) where: Base-Base interactions energy: -196.330 where: short stacking energy: -91.778 Base-Backbone interact. energy: 0.433 local terms energy: -105.889353 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -186.453184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.453184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.453184 (E_RNA) where: Base-Base interactions energy: -118.846 where: short stacking energy: -63.346 Base-Backbone interact. energy: -0.595 local terms energy: -67.012175 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -115.826290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.826290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.826290 (E_RNA) where: Base-Base interactions energy: -41.252 where: short stacking energy: -21.317 Base-Backbone interact. energy: -0.939 local terms energy: -73.635065 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -163.928118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.928118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.928118 (E_RNA) where: Base-Base interactions energy: -111.929 where: short stacking energy: -61.875 Base-Backbone interact. energy: -0.648 local terms energy: -51.350981 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -8.969 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -4.850 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: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -98.009811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.009811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.009811 (E_RNA) where: Base-Base interactions energy: -35.078 where: short stacking energy: -31.835 Base-Backbone interact. energy: -0.236 local terms energy: -62.695238 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: 4.866 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: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -388.852103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.852103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.852103 (E_RNA) where: Base-Base interactions energy: -268.808 where: short stacking energy: -114.689 Base-Backbone interact. energy: -0.222 local terms energy: -119.821676 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -381.488339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.488339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.488339 (E_RNA) where: Base-Base interactions energy: -261.975 where: short stacking energy: -121.454 Base-Backbone interact. energy: 0.076 local terms energy: -119.590036 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -33.134 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -331.370348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.370348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.370348 (E_RNA) where: Base-Base interactions energy: -219.363 where: short stacking energy: -90.450 Base-Backbone interact. energy: 1.809 local terms energy: -113.816288 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -15.526 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: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -276.424827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.424827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.424827 (E_RNA) where: Base-Base interactions energy: -178.858 where: short stacking energy: -77.356 Base-Backbone interact. energy: 1.853 local terms energy: -99.419521 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -312.691933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.691933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.691933 (E_RNA) where: Base-Base interactions energy: -206.414 where: short stacking energy: -90.091 Base-Backbone interact. energy: -0.428 local terms energy: -105.849824 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -242.653007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.653007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.653007 (E_RNA) where: Base-Base interactions energy: -144.310 where: short stacking energy: -71.007 Base-Backbone interact. energy: -0.102 local terms energy: -98.241144 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -207.473346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.473346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.473346 (E_RNA) where: Base-Base interactions energy: -122.346 where: short stacking energy: -71.894 Base-Backbone interact. energy: -0.465 local terms energy: -84.662819 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -123.176622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.176622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.176622 (E_RNA) where: Base-Base interactions energy: -39.261 where: short stacking energy: -28.541 Base-Backbone interact. energy: -0.179 local terms energy: -83.736609 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -121.898493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.898493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.898493 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -55.145 Base-Backbone interact. energy: -0.068 local terms energy: -66.685533 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -7.619 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: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -123.856794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.856794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.856794 (E_RNA) where: Base-Base interactions energy: -59.316 where: short stacking energy: -33.061 Base-Backbone interact. energy: -0.410 local terms energy: -64.131637 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -4.426 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: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -388.708817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.708817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.708817 (E_RNA) where: Base-Base interactions energy: -270.355 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.191 local terms energy: -118.162483 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -37.153 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: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -390.452805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.452805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.452805 (E_RNA) where: Base-Base interactions energy: -268.415 where: short stacking energy: -115.087 Base-Backbone interact. energy: -1.018 local terms energy: -121.020041 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -34.317 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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -343.780744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.780744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.780744 (E_RNA) where: Base-Base interactions energy: -230.368 where: short stacking energy: -102.874 Base-Backbone interact. energy: -0.019 local terms energy: -113.393435 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -33.112 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: 69 Temperature: 1.050000 Total energy: -320.388913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.388913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.388913 (E_RNA) where: Base-Base interactions energy: -233.619 where: short stacking energy: -82.877 Base-Backbone interact. energy: -0.183 local terms energy: -86.586656 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -13.385 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -301.584903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.584903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.584903 (E_RNA) where: Base-Base interactions energy: -207.238 where: short stacking energy: -91.032 Base-Backbone interact. energy: -0.565 local terms energy: -93.781625 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -205.204175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.204175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.204175 (E_RNA) where: Base-Base interactions energy: -118.200 where: short stacking energy: -67.867 Base-Backbone interact. energy: 0.736 local terms energy: -87.740844 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -203.901723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.901723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.901723 (E_RNA) where: Base-Base interactions energy: -117.511 where: short stacking energy: -61.935 Base-Backbone interact. energy: -1.031 local terms energy: -85.359747 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -14.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -129.848243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.848243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.848243 (E_RNA) where: Base-Base interactions energy: -52.668 where: short stacking energy: -30.213 Base-Backbone interact. energy: -0.221 local terms energy: -76.959796 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -120.967190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.967190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.967190 (E_RNA) where: Base-Base interactions energy: -43.585 where: short stacking energy: -43.585 Base-Backbone interact. energy: 0.609 local terms energy: -77.991551 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -3.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -97.165049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.165049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.165049 (E_RNA) where: Base-Base interactions energy: -38.349 where: short stacking energy: -33.546 Base-Backbone interact. energy: 3.487 local terms energy: -62.303161 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: 2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -385.577759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.577759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.577759 (E_RNA) where: Base-Base interactions energy: -260.044 where: short stacking energy: -112.994 Base-Backbone interact. energy: -0.018 local terms energy: -125.515090 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -19.097 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: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -385.237253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.237253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.237253 (E_RNA) where: Base-Base interactions energy: -260.520 where: short stacking energy: -118.042 Base-Backbone interact. energy: -0.049 local terms energy: -124.668295 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -323.876982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.876982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.876982 (E_RNA) where: Base-Base interactions energy: -226.077 where: short stacking energy: -91.295 Base-Backbone interact. energy: -0.237 local terms energy: -97.563796 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -351.452766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.452766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.452766 (E_RNA) where: Base-Base interactions energy: -241.174 where: short stacking energy: -96.941 Base-Backbone interact. energy: -0.007 local terms energy: -110.271688 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -34.479 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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -289.319670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.319670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.319670 (E_RNA) where: Base-Base interactions energy: -194.803 where: short stacking energy: -82.532 Base-Backbone interact. energy: -0.343 local terms energy: -94.173132 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -26.799 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -209.492441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.492441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.492441 (E_RNA) where: Base-Base interactions energy: -118.995 where: short stacking energy: -60.503 Base-Backbone interact. energy: -0.161 local terms energy: -90.336404 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -188.048563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.048563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.048563 (E_RNA) where: Base-Base interactions energy: -98.072 where: short stacking energy: -59.733 Base-Backbone interact. energy: -0.124 local terms energy: -89.852729 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -121.124667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.124667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.124667 (E_RNA) where: Base-Base interactions energy: -46.117 where: short stacking energy: -43.605 Base-Backbone interact. energy: -0.352 local terms energy: -74.655900 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -106.233954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.233954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.233954 (E_RNA) where: Base-Base interactions energy: -33.661 where: short stacking energy: -21.357 Base-Backbone interact. energy: -0.372 local terms energy: -72.200535 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -15.836 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: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -102.778010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.778010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.778010 (E_RNA) where: Base-Base interactions energy: -41.339 where: short stacking energy: -38.894 Base-Backbone interact. energy: -0.297 local terms energy: -61.141905 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -3.822 tors. eta vs tors. theta energy: 1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -391.080353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.080353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.080353 (E_RNA) where: Base-Base interactions energy: -264.285 where: short stacking energy: -116.633 Base-Backbone interact. energy: -0.677 local terms energy: -126.118597 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -384.766005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.766005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.766005 (E_RNA) where: Base-Base interactions energy: -255.032 where: short stacking energy: -113.722 Base-Backbone interact. energy: -0.049 local terms energy: -129.685013 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -337.720718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.720718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.720718 (E_RNA) where: Base-Base interactions energy: -223.361 where: short stacking energy: -92.171 Base-Backbone interact. energy: -1.120 local terms energy: -113.239842 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -322.542729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.542729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.542729 (E_RNA) where: Base-Base interactions energy: -219.535 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.175 local terms energy: -102.832816 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -293.779094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.779094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.779094 (E_RNA) where: Base-Base interactions energy: -189.751 where: short stacking energy: -77.109 Base-Backbone interact. energy: -0.705 local terms energy: -103.323044 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -218.245725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.245725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.245725 (E_RNA) where: Base-Base interactions energy: -135.950 where: short stacking energy: -70.717 Base-Backbone interact. energy: -0.210 local terms energy: -82.086152 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -197.468579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.468579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.468579 (E_RNA) where: Base-Base interactions energy: -109.301 where: short stacking energy: -61.368 Base-Backbone interact. energy: -0.143 local terms energy: -88.024814 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -124.980110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.980110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.980110 (E_RNA) where: Base-Base interactions energy: -55.137 where: short stacking energy: -42.308 Base-Backbone interact. energy: -0.690 local terms energy: -69.153103 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -110.316571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.316571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.316571 (E_RNA) where: Base-Base interactions energy: -48.731 where: short stacking energy: -30.726 Base-Backbone interact. energy: -0.238 local terms energy: -61.347090 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -5.214 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -109.676902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.676902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.676902 (E_RNA) where: Base-Base interactions energy: -39.071 where: short stacking energy: -39.471 Base-Backbone interact. energy: 0.583 local terms energy: -71.188330 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -5.777 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: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -389.594683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.594683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.594683 (E_RNA) where: Base-Base interactions energy: -267.739 where: short stacking energy: -114.594 Base-Backbone interact. energy: -0.529 local terms energy: -121.326845 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -32.853 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: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -379.619392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.619392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.619392 (E_RNA) where: Base-Base interactions energy: -255.029 where: short stacking energy: -109.197 Base-Backbone interact. energy: -0.719 local terms energy: -123.870868 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -321.181968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.181968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.181968 (E_RNA) where: Base-Base interactions energy: -216.768 where: short stacking energy: -92.732 Base-Backbone interact. energy: -0.278 local terms energy: -104.136442 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -25.083 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: 72 Temperature: 1.050000 Total energy: -326.622041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.622041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.622041 (E_RNA) where: Base-Base interactions energy: -214.386 where: short stacking energy: -85.785 Base-Backbone interact. energy: -1.755 local terms energy: -110.481111 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -16.492 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: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -269.306878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.306878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.306878 (E_RNA) where: Base-Base interactions energy: -184.569 where: short stacking energy: -78.019 Base-Backbone interact. energy: -0.262 local terms energy: -84.475778 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -17.683 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: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -201.227084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.227084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.227084 (E_RNA) where: Base-Base interactions energy: -111.852 where: short stacking energy: -61.033 Base-Backbone interact. energy: -0.363 local terms energy: -89.012455 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -12.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -195.815558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.815558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.815558 (E_RNA) where: Base-Base interactions energy: -104.825 where: short stacking energy: -65.574 Base-Backbone interact. energy: -0.233 local terms energy: -90.757287 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -13.897 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: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -127.026487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.026487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.026487 (E_RNA) where: Base-Base interactions energy: -40.330 where: short stacking energy: -25.074 Base-Backbone interact. energy: -0.141 local terms energy: -86.555964 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -113.498603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.498603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.498603 (E_RNA) where: Base-Base interactions energy: -45.838 where: short stacking energy: -45.127 Base-Backbone interact. energy: -1.377 local terms energy: -66.283979 where: bonds (distance) C4'-P energy: -7.386 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -116.064450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.064450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.064450 (E_RNA) where: Base-Base interactions energy: -37.077 where: short stacking energy: -37.077 Base-Backbone interact. energy: 1.336 local terms energy: -80.323509 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -384.961515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.961515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.961515 (E_RNA) where: Base-Base interactions energy: -261.374 where: short stacking energy: -116.253 Base-Backbone interact. energy: -0.699 local terms energy: -122.888987 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -35.162 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: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -386.608659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.608659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.608659 (E_RNA) where: Base-Base interactions energy: -266.407 where: short stacking energy: -118.450 Base-Backbone interact. energy: -0.149 local terms energy: -120.052324 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -323.935838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.935838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.935838 (E_RNA) where: Base-Base interactions energy: -220.999 where: short stacking energy: -90.639 Base-Backbone interact. energy: -0.291 local terms energy: -102.645698 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -29.233 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: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -336.613530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.613530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.613530 (E_RNA) where: Base-Base interactions energy: -218.853 where: short stacking energy: -90.385 Base-Backbone interact. energy: 0.223 local terms energy: -117.983909 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -260.810076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.810076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.810076 (E_RNA) where: Base-Base interactions energy: -170.603 where: short stacking energy: -79.345 Base-Backbone interact. energy: 0.664 local terms energy: -90.871270 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -18.305 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -222.509262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.509262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.509262 (E_RNA) where: Base-Base interactions energy: -124.239 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.503 local terms energy: -97.766959 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -166.308396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.308396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.308396 (E_RNA) where: Base-Base interactions energy: -88.736 where: short stacking energy: -42.708 Base-Backbone interact. energy: -0.151 local terms energy: -77.421863 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -12.493 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: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -125.141591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.141591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.141591 (E_RNA) where: Base-Base interactions energy: -54.852 where: short stacking energy: -34.313 Base-Backbone interact. energy: -2.708 local terms energy: -67.580762 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -118.073816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.073816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.073816 (E_RNA) where: Base-Base interactions energy: -38.674 where: short stacking energy: -38.674 Base-Backbone interact. energy: -1.791 local terms energy: -77.609072 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -116.698434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.698434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.698434 (E_RNA) where: Base-Base interactions energy: -50.260 where: short stacking energy: -40.496 Base-Backbone interact. energy: 1.852 local terms energy: -68.290702 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -7.755 flat angles P-C4'-P energy: -11.180 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: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -396.493088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.493088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.493088 (E_RNA) where: Base-Base interactions energy: -268.983 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.015 local terms energy: -127.494677 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -377.121563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.121563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.121563 (E_RNA) where: Base-Base interactions energy: -254.865 where: short stacking energy: -118.476 Base-Backbone interact. energy: -0.152 local terms energy: -122.104840 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -336.344538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.344538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.344538 (E_RNA) where: Base-Base interactions energy: -225.137 where: short stacking energy: -95.827 Base-Backbone interact. energy: -0.034 local terms energy: -111.173604 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -325.200814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.200814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.200814 (E_RNA) where: Base-Base interactions energy: -213.810 where: short stacking energy: -94.886 Base-Backbone interact. energy: -0.093 local terms energy: -111.297889 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -28.341 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: 74 Temperature: 1.100000 Total energy: -284.187938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.187938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.187938 (E_RNA) where: Base-Base interactions energy: -188.163 where: short stacking energy: -81.975 Base-Backbone interact. energy: -0.034 local terms energy: -95.991508 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -211.415920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.415920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.415920 (E_RNA) where: Base-Base interactions energy: -119.021 where: short stacking energy: -56.446 Base-Backbone interact. energy: -0.750 local terms energy: -91.645175 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -14.892 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: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -136.475661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.475661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.475661 (E_RNA) where: Base-Base interactions energy: -65.453 where: short stacking energy: -48.546 Base-Backbone interact. energy: -0.499 local terms energy: -70.523706 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -7.627 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: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -161.575673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.575673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.575673 (E_RNA) where: Base-Base interactions energy: -89.218 where: short stacking energy: -40.314 Base-Backbone interact. energy: 0.387 local terms energy: -72.744746 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -108.470234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.470234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.470234 (E_RNA) where: Base-Base interactions energy: -36.613 where: short stacking energy: -25.146 Base-Backbone interact. energy: -0.179 local terms energy: -71.678180 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -113.929037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.929037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.929037 (E_RNA) where: Base-Base interactions energy: -35.982 where: short stacking energy: -35.975 Base-Backbone interact. energy: -0.408 local terms energy: -77.539371 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -5.383 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: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -399.999353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.999353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.999353 (E_RNA) where: Base-Base interactions energy: -267.511 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.002 local terms energy: -132.486190 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -383.489158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.489158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.489158 (E_RNA) where: Base-Base interactions energy: -259.408 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.033 local terms energy: -124.048354 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -38.210 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: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -341.460342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.460342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.460342 (E_RNA) where: Base-Base interactions energy: -232.683 where: short stacking energy: -99.312 Base-Backbone interact. energy: -0.331 local terms energy: -108.446507 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -13.343 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: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -313.006860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.006860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.006860 (E_RNA) where: Base-Base interactions energy: -208.403 where: short stacking energy: -88.983 Base-Backbone interact. energy: -0.051 local terms energy: -104.552727 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -28.209 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -274.233449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.233449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.233449 (E_RNA) where: Base-Base interactions energy: -169.303 where: short stacking energy: -74.723 Base-Backbone interact. energy: -1.101 local terms energy: -103.829391 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -209.948191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.948191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.948191 (E_RNA) where: Base-Base interactions energy: -136.616 where: short stacking energy: -63.273 Base-Backbone interact. energy: 0.234 local terms energy: -73.566492 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -150.105328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.105328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.105328 (E_RNA) where: Base-Base interactions energy: -69.819 where: short stacking energy: -47.706 Base-Backbone interact. energy: -0.353 local terms energy: -79.933310 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -122.589389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.589389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.589389 (E_RNA) where: Base-Base interactions energy: -38.865 where: short stacking energy: -35.373 Base-Backbone interact. energy: -0.003 local terms energy: -83.721132 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -117.406211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.406211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.406211 (E_RNA) where: Base-Base interactions energy: -34.029 where: short stacking energy: -31.572 Base-Backbone interact. energy: -0.267 local terms energy: -83.110233 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -110.890636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.890636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.890636 (E_RNA) where: Base-Base interactions energy: -38.383 where: short stacking energy: -34.923 Base-Backbone interact. energy: 0.576 local terms energy: -73.083165 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -4.950 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: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -390.331450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.331450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.331450 (E_RNA) where: Base-Base interactions energy: -262.310 where: short stacking energy: -120.596 Base-Backbone interact. energy: -0.217 local terms energy: -127.803968 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -383.591881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.591881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.591881 (E_RNA) where: Base-Base interactions energy: -261.298 where: short stacking energy: -113.564 Base-Backbone interact. energy: -0.026 local terms energy: -122.268565 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -20.469 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: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -322.187609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.187609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.187609 (E_RNA) where: Base-Base interactions energy: -207.820 where: short stacking energy: -87.162 Base-Backbone interact. energy: -0.033 local terms energy: -114.334559 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -26.178 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: 76 Temperature: 1.050000 Total energy: -329.775885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.775885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.775885 (E_RNA) where: Base-Base interactions energy: -224.152 where: short stacking energy: -101.720 Base-Backbone interact. energy: -0.422 local terms energy: -105.202013 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -26.838 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: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -272.802259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.802259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.802259 (E_RNA) where: Base-Base interactions energy: -175.862 where: short stacking energy: -76.678 Base-Backbone interact. energy: -0.001 local terms energy: -96.939375 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -204.433217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.433217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.433217 (E_RNA) where: Base-Base interactions energy: -121.240 where: short stacking energy: -66.354 Base-Backbone interact. energy: -0.765 local terms energy: -82.428312 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -152.451553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.451553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.451553 (E_RNA) where: Base-Base interactions energy: -80.079 where: short stacking energy: -44.408 Base-Backbone interact. energy: -1.188 local terms energy: -71.184153 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -126.285897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.285897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.285897 (E_RNA) where: Base-Base interactions energy: -49.312 where: short stacking energy: -42.877 Base-Backbone interact. energy: -0.241 local terms energy: -76.732652 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -143.307306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.307306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.307306 (E_RNA) where: Base-Base interactions energy: -82.702 where: short stacking energy: -40.960 Base-Backbone interact. energy: 0.102 local terms energy: -60.707033 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -2.007 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: 76 Temperature: 1.350000 Total energy: -105.885718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.885718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.885718 (E_RNA) where: Base-Base interactions energy: -32.872 where: short stacking energy: -31.304 Base-Backbone interact. energy: 0.113 local terms energy: -73.126423 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -11.553 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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -397.181128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.181128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.181128 (E_RNA) where: Base-Base interactions energy: -267.520 where: short stacking energy: -121.544 Base-Backbone interact. energy: -0.002 local terms energy: -129.659103 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -392.571885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.571885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.571885 (E_RNA) where: Base-Base interactions energy: -265.287 where: short stacking energy: -123.921 Base-Backbone interact. energy: -0.691 local terms energy: -126.593896 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -19.050 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: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -345.661554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.661554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.661554 (E_RNA) where: Base-Base interactions energy: -235.897 where: short stacking energy: -102.479 Base-Backbone interact. energy: -0.501 local terms energy: -109.262752 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -313.544331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.544331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.544331 (E_RNA) where: Base-Base interactions energy: -207.894 where: short stacking energy: -86.108 Base-Backbone interact. energy: 0.271 local terms energy: -105.921334 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -23.231 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: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -277.200709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.200709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.200709 (E_RNA) where: Base-Base interactions energy: -172.268 where: short stacking energy: -78.038 Base-Backbone interact. energy: -0.738 local terms energy: -104.194260 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -22.252 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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -175.691661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.691661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.691661 (E_RNA) where: Base-Base interactions energy: -87.900 where: short stacking energy: -49.999 Base-Backbone interact. energy: -0.047 local terms energy: -87.744011 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -9.457 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: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -208.259747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.259747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.259747 (E_RNA) where: Base-Base interactions energy: -117.215 where: short stacking energy: -72.377 Base-Backbone interact. energy: -0.112 local terms energy: -90.932546 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -15.777 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: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -153.001505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.001505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.001505 (E_RNA) where: Base-Base interactions energy: -76.567 where: short stacking energy: -42.159 Base-Backbone interact. energy: 0.284 local terms energy: -76.717854 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -5.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -142.686590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.686590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.686590 (E_RNA) where: Base-Base interactions energy: -68.540 where: short stacking energy: -45.088 Base-Backbone interact. energy: -0.694 local terms energy: -73.452131 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -105.114814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.114814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.114814 (E_RNA) where: Base-Base interactions energy: -41.967 where: short stacking energy: -38.419 Base-Backbone interact. energy: -0.501 local terms energy: -62.647061 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: 0.799 tors. eta vs tors. theta energy: -0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -390.926036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.926036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.926036 (E_RNA) where: Base-Base interactions energy: -266.291 where: short stacking energy: -119.448 Base-Backbone interact. energy: -0.048 local terms energy: -124.586835 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -19.421 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: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -384.979336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.979336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.979336 (E_RNA) where: Base-Base interactions energy: -263.365 where: short stacking energy: -115.282 Base-Backbone interact. energy: -0.008 local terms energy: -121.605998 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -33.511 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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -339.437693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.437693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.437693 (E_RNA) where: Base-Base interactions energy: -235.358 where: short stacking energy: -89.865 Base-Backbone interact. energy: -0.280 local terms energy: -103.800308 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -25.223 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: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -315.281370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.281370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.281370 (E_RNA) where: Base-Base interactions energy: -211.412 where: short stacking energy: -88.427 Base-Backbone interact. energy: -0.195 local terms energy: -103.674486 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -282.322420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.322420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.322420 (E_RNA) where: Base-Base interactions energy: -183.376 where: short stacking energy: -76.360 Base-Backbone interact. energy: -1.107 local terms energy: -97.840250 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -136.198655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.198655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.198655 (E_RNA) where: Base-Base interactions energy: -68.341 where: short stacking energy: -59.696 Base-Backbone interact. energy: -0.320 local terms energy: -67.537316 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: 0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -195.563680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.563680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.563680 (E_RNA) where: Base-Base interactions energy: -101.218 where: short stacking energy: -54.075 Base-Backbone interact. energy: 0.037 local terms energy: -94.381815 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -120.484835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.484835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.484835 (E_RNA) where: Base-Base interactions energy: -49.181 where: short stacking energy: -30.862 Base-Backbone interact. energy: -1.771 local terms energy: -69.532808 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: 2.941 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: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -113.151551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.151551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.151551 (E_RNA) where: Base-Base interactions energy: -46.652 where: short stacking energy: -39.712 Base-Backbone interact. energy: -0.479 local terms energy: -66.020118 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -128.319067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.319067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.319067 (E_RNA) where: Base-Base interactions energy: -63.009 where: short stacking energy: -34.477 Base-Backbone interact. energy: -0.668 local terms energy: -64.641914 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: 0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -392.007425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.007425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.007425 (E_RNA) where: Base-Base interactions energy: -261.881 where: short stacking energy: -118.734 Base-Backbone interact. energy: -2.899 local terms energy: -127.227110 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -385.590129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.590129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.590129 (E_RNA) where: Base-Base interactions energy: -266.043 where: short stacking energy: -116.599 Base-Backbone interact. energy: -0.498 local terms energy: -119.049510 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -346.608022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.608022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.608022 (E_RNA) where: Base-Base interactions energy: -231.464 where: short stacking energy: -98.635 Base-Backbone interact. energy: -0.080 local terms energy: -115.064486 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -279.352582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.352582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.352582 (E_RNA) where: Base-Base interactions energy: -186.186 where: short stacking energy: -84.554 Base-Backbone interact. energy: -0.248 local terms energy: -92.919049 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -291.872961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.872961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.872961 (E_RNA) where: Base-Base interactions energy: -186.237 where: short stacking energy: -78.769 Base-Backbone interact. energy: -0.028 local terms energy: -105.608862 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -211.810803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.810803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.810803 (E_RNA) where: Base-Base interactions energy: -117.178 where: short stacking energy: -58.295 Base-Backbone interact. energy: -1.613 local terms energy: -93.020546 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -10.742 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: 79 Temperature: 1.200000 Total energy: -128.736896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.736896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.736896 (E_RNA) where: Base-Base interactions energy: -43.120 where: short stacking energy: -38.321 Base-Backbone interact. energy: -0.058 local terms energy: -85.558817 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -123.233718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.233718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.233718 (E_RNA) where: Base-Base interactions energy: -54.143 where: short stacking energy: -33.152 Base-Backbone interact. energy: 0.589 local terms energy: -69.679450 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -111.144784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.144784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.144784 (E_RNA) where: Base-Base interactions energy: -29.708 where: short stacking energy: -28.428 Base-Backbone interact. energy: 0.797 local terms energy: -82.233325 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -115.300071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.300071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.300071 (E_RNA) where: Base-Base interactions energy: -41.022 where: short stacking energy: -38.665 Base-Backbone interact. energy: -0.138 local terms energy: -74.139769 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -391.641060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.641060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.641060 (E_RNA) where: Base-Base interactions energy: -275.241 where: short stacking energy: -123.679 Base-Backbone interact. energy: -0.003 local terms energy: -116.397282 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -14.127 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -387.237602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.237602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.237602 (E_RNA) where: Base-Base interactions energy: -261.339 where: short stacking energy: -117.503 Base-Backbone interact. energy: -0.001 local terms energy: -125.897495 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -349.100899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.100899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.100899 (E_RNA) where: Base-Base interactions energy: -229.294 where: short stacking energy: -92.834 Base-Backbone interact. energy: -1.236 local terms energy: -118.571724 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -284.880266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.880266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.880266 (E_RNA) where: Base-Base interactions energy: -182.550 where: short stacking energy: -86.834 Base-Backbone interact. energy: -0.133 local terms energy: -102.196973 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -25.136 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: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -303.487576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.487576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.487576 (E_RNA) where: Base-Base interactions energy: -201.242 where: short stacking energy: -88.697 Base-Backbone interact. energy: -0.658 local terms energy: -101.587252 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -15.915 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: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -211.380846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.380846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.380846 (E_RNA) where: Base-Base interactions energy: -130.400 where: short stacking energy: -72.569 Base-Backbone interact. energy: -0.090 local terms energy: -80.890955 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -127.640648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.640648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.640648 (E_RNA) where: Base-Base interactions energy: -56.688 where: short stacking energy: -51.234 Base-Backbone interact. energy: 1.915 local terms energy: -72.867560 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -10.025 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -138.061736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.061736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.061736 (E_RNA) where: Base-Base interactions energy: -55.608 where: short stacking energy: -41.139 Base-Backbone interact. energy: -0.521 local terms energy: -81.932868 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -1.561 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: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -130.832557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.832557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.832557 (E_RNA) where: Base-Base interactions energy: -56.565 where: short stacking energy: -45.248 Base-Backbone interact. energy: -0.193 local terms energy: -74.074574 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -2.116 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: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -116.304574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.304574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.304574 (E_RNA) where: Base-Base interactions energy: -40.509 where: short stacking energy: -31.158 Base-Backbone interact. energy: -0.235 local terms energy: -75.560063 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -14.674 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: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -400.973360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.973360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.973360 (E_RNA) where: Base-Base interactions energy: -264.052 where: short stacking energy: -124.194 Base-Backbone interact. energy: -0.895 local terms energy: -136.025841 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -396.960836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.960836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.960836 (E_RNA) where: Base-Base interactions energy: -270.975 where: short stacking energy: -116.513 Base-Backbone interact. energy: -0.056 local terms energy: -125.929611 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -335.123531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.123531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.123531 (E_RNA) where: Base-Base interactions energy: -219.731 where: short stacking energy: -94.196 Base-Backbone interact. energy: -0.547 local terms energy: -114.845361 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.285 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: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -299.704143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.704143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.704143 (E_RNA) where: Base-Base interactions energy: -199.967 where: short stacking energy: -90.958 Base-Backbone interact. energy: -0.852 local terms energy: -98.884836 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -262.227573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.227573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.227573 (E_RNA) where: Base-Base interactions energy: -181.246 where: short stacking energy: -87.754 Base-Backbone interact. energy: 3.433 local terms energy: -84.414494 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -15.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -215.826584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.826584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.826584 (E_RNA) where: Base-Base interactions energy: -121.810 where: short stacking energy: -52.911 Base-Backbone interact. energy: -0.730 local terms energy: -93.286674 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -12.280 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -142.171523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.171523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.171523 (E_RNA) where: Base-Base interactions energy: -67.054 where: short stacking energy: -46.841 Base-Backbone interact. energy: -0.245 local terms energy: -74.872571 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -209.384316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.384316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.384316 (E_RNA) where: Base-Base interactions energy: -131.977 where: short stacking energy: -49.289 Base-Backbone interact. energy: 1.988 local terms energy: -79.395501 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -119.502727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.502727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.502727 (E_RNA) where: Base-Base interactions energy: -41.711 where: short stacking energy: -36.151 Base-Backbone interact. energy: -0.231 local terms energy: -77.560315 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: 2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -115.448067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.448067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.448067 (E_RNA) where: Base-Base interactions energy: -46.723 where: short stacking energy: -45.900 Base-Backbone interact. energy: -0.223 local terms energy: -68.501846 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -7.444 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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -398.721223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.721223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.721223 (E_RNA) where: Base-Base interactions energy: -272.507 where: short stacking energy: -125.121 Base-Backbone interact. energy: -0.124 local terms energy: -126.090511 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -35.913 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: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -391.067359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.067359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.067359 (E_RNA) where: Base-Base interactions energy: -266.934 where: short stacking energy: -124.523 Base-Backbone interact. energy: 1.055 local terms energy: -125.188343 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -324.895825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.895825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.895825 (E_RNA) where: Base-Base interactions energy: -209.015 where: short stacking energy: -95.655 Base-Backbone interact. energy: -0.307 local terms energy: -115.573855 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -339.720359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.720359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.720359 (E_RNA) where: Base-Base interactions energy: -225.043 where: short stacking energy: -90.863 Base-Backbone interact. energy: -0.030 local terms energy: -114.647744 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -226.495076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.495076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.495076 (E_RNA) where: Base-Base interactions energy: -133.007 where: short stacking energy: -67.560 Base-Backbone interact. energy: -0.206 local terms energy: -93.282581 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -242.658101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.658101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.658101 (E_RNA) where: Base-Base interactions energy: -153.143 where: short stacking energy: -77.671 Base-Backbone interact. energy: -0.196 local terms energy: -89.318941 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -204.667752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.667752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.667752 (E_RNA) where: Base-Base interactions energy: -123.984 where: short stacking energy: -61.268 Base-Backbone interact. energy: -0.495 local terms energy: -80.188873 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -125.697636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.697636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.697636 (E_RNA) where: Base-Base interactions energy: -46.925 where: short stacking energy: -42.650 Base-Backbone interact. energy: 0.275 local terms energy: -79.047024 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -5.904 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: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -123.011619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.011619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.011619 (E_RNA) where: Base-Base interactions energy: -70.955 where: short stacking energy: -41.017 Base-Backbone interact. energy: -0.633 local terms energy: -51.423549 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: 0.820 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -100.402207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.402207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.402207 (E_RNA) where: Base-Base interactions energy: -32.968 where: short stacking energy: -29.301 Base-Backbone interact. energy: -1.413 local terms energy: -66.021351 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -396.263284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.263284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.263284 (E_RNA) where: Base-Base interactions energy: -271.890 where: short stacking energy: -117.197 Base-Backbone interact. energy: -0.012 local terms energy: -124.361982 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -14.334 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: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -393.445006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.445006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.445006 (E_RNA) where: Base-Base interactions energy: -267.424 where: short stacking energy: -121.488 Base-Backbone interact. energy: -0.034 local terms energy: -125.987094 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -345.992984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.992984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.992984 (E_RNA) where: Base-Base interactions energy: -230.748 where: short stacking energy: -99.586 Base-Backbone interact. energy: -0.004 local terms energy: -115.241173 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -316.700655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.700655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.700655 (E_RNA) where: Base-Base interactions energy: -212.869 where: short stacking energy: -80.597 Base-Backbone interact. energy: -0.147 local terms energy: -103.684943 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -27.699 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: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -231.776566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.776566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.776566 (E_RNA) where: Base-Base interactions energy: -128.987 where: short stacking energy: -85.411 Base-Backbone interact. energy: -0.152 local terms energy: -102.638307 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -23.321 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -260.496375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.496375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.496375 (E_RNA) where: Base-Base interactions energy: -169.106 where: short stacking energy: -81.376 Base-Backbone interact. energy: -2.832 local terms energy: -88.558554 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -18.081 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: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -186.106379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.106379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.106379 (E_RNA) where: Base-Base interactions energy: -98.537 where: short stacking energy: -51.559 Base-Backbone interact. energy: -0.263 local terms energy: -87.305999 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -115.857907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.857907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.857907 (E_RNA) where: Base-Base interactions energy: -51.368 where: short stacking energy: -49.540 Base-Backbone interact. energy: 1.400 local terms energy: -65.889743 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -128.324041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.324041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.324041 (E_RNA) where: Base-Base interactions energy: -45.776 where: short stacking energy: -28.284 Base-Backbone interact. energy: 2.378 local terms energy: -84.925502 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -105.911671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.911671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.911671 (E_RNA) where: Base-Base interactions energy: -32.355 where: short stacking energy: -29.989 Base-Backbone interact. energy: 0.247 local terms energy: -73.803921 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -3.269 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: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -387.773715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.773715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.773715 (E_RNA) where: Base-Base interactions energy: -262.482 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.003 local terms energy: -125.288342 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -386.753521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.753521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.753521 (E_RNA) where: Base-Base interactions energy: -258.037 where: short stacking energy: -111.338 Base-Backbone interact. energy: -0.001 local terms energy: -128.715646 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -312.292588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.292588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.292588 (E_RNA) where: Base-Base interactions energy: -207.544 where: short stacking energy: -90.516 Base-Backbone interact. energy: -0.127 local terms energy: -104.622021 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -24.202 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: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -334.044019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.044019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.044019 (E_RNA) where: Base-Base interactions energy: -238.665 where: short stacking energy: -96.797 Base-Backbone interact. energy: 1.656 local terms energy: -97.035546 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -17.243 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: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -272.618173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.618173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.618173 (E_RNA) where: Base-Base interactions energy: -162.564 where: short stacking energy: -85.588 Base-Backbone interact. energy: -0.024 local terms energy: -110.029844 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -258.929502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.929502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.929502 (E_RNA) where: Base-Base interactions energy: -158.121 where: short stacking energy: -73.423 Base-Backbone interact. energy: -0.148 local terms energy: -100.660833 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -196.405792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.405792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.405792 (E_RNA) where: Base-Base interactions energy: -111.599 where: short stacking energy: -68.219 Base-Backbone interact. energy: -0.094 local terms energy: -84.713578 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -14.381 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: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -116.926195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.926195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.926195 (E_RNA) where: Base-Base interactions energy: -45.807 where: short stacking energy: -27.512 Base-Backbone interact. energy: -0.326 local terms energy: -70.793400 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: 1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -137.385175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.385175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.385175 (E_RNA) where: Base-Base interactions energy: -53.129 where: short stacking energy: -40.966 Base-Backbone interact. energy: -0.317 local terms energy: -83.938528 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -12.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -106.482737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.482737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.482737 (E_RNA) where: Base-Base interactions energy: -25.957 where: short stacking energy: -24.962 Base-Backbone interact. energy: -0.379 local terms energy: -80.146421 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -2.904 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: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -395.186064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.186064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.186064 (E_RNA) where: Base-Base interactions energy: -262.982 where: short stacking energy: -115.863 Base-Backbone interact. energy: -0.013 local terms energy: -132.191921 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -379.101767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.101767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.101767 (E_RNA) where: Base-Base interactions energy: -260.469 where: short stacking energy: -109.707 Base-Backbone interact. energy: -0.056 local terms energy: -118.577242 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -29.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -319.276893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.276893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.276893 (E_RNA) where: Base-Base interactions energy: -212.681 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.367 local terms energy: -106.228925 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -13.997 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -310.049897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.049897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.049897 (E_RNA) where: Base-Base interactions energy: -200.224 where: short stacking energy: -86.608 Base-Backbone interact. energy: -0.443 local terms energy: -109.382598 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -250.144735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.144735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.144735 (E_RNA) where: Base-Base interactions energy: -160.602 where: short stacking energy: -73.006 Base-Backbone interact. energy: 0.267 local terms energy: -89.809272 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -241.107725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.107725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.107725 (E_RNA) where: Base-Base interactions energy: -153.975 where: short stacking energy: -65.603 Base-Backbone interact. energy: -0.478 local terms energy: -86.655022 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -11.393 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: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -201.269037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.269037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.269037 (E_RNA) where: Base-Base interactions energy: -114.250 where: short stacking energy: -66.829 Base-Backbone interact. energy: -0.126 local terms energy: -86.892964 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -12.806 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: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -166.361635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.361635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.361635 (E_RNA) where: Base-Base interactions energy: -98.091 where: short stacking energy: -56.084 Base-Backbone interact. energy: -0.253 local terms energy: -68.017735 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -3.144 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -121.103686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.103686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.103686 (E_RNA) where: Base-Base interactions energy: -46.447 where: short stacking energy: -29.516 Base-Backbone interact. energy: 0.385 local terms energy: -75.041715 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -94.877108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.877108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.877108 (E_RNA) where: Base-Base interactions energy: -34.864 where: short stacking energy: -33.211 Base-Backbone interact. energy: 0.209 local terms energy: -60.222368 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: 3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -392.259443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.259443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.259443 (E_RNA) where: Base-Base interactions energy: -270.626 where: short stacking energy: -114.243 Base-Backbone interact. energy: -0.711 local terms energy: -120.922529 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -386.784793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.784793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.784793 (E_RNA) where: Base-Base interactions energy: -254.155 where: short stacking energy: -116.392 Base-Backbone interact. energy: -1.032 local terms energy: -131.598432 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -332.072844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.072844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.072844 (E_RNA) where: Base-Base interactions energy: -228.559 where: short stacking energy: -89.535 Base-Backbone interact. energy: -0.088 local terms energy: -103.425094 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -25.697 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: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -323.518842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.518842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.518842 (E_RNA) where: Base-Base interactions energy: -205.337 where: short stacking energy: -79.924 Base-Backbone interact. energy: -0.750 local terms energy: -117.431920 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -23.124 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: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -299.525439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.525439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.525439 (E_RNA) where: Base-Base interactions energy: -200.373 where: short stacking energy: -83.578 Base-Backbone interact. energy: 0.168 local terms energy: -99.320319 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -12.402 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: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -249.559740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.559740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.559740 (E_RNA) where: Base-Base interactions energy: -161.072 where: short stacking energy: -65.346 Base-Backbone interact. energy: -0.105 local terms energy: -88.382888 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -17.007 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: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -229.192947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.192947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.192947 (E_RNA) where: Base-Base interactions energy: -135.606 where: short stacking energy: -56.739 Base-Backbone interact. energy: -0.354 local terms energy: -93.232480 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -13.837 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: 86 Temperature: 1.250000 Total energy: -147.689774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.689774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.689774 (E_RNA) where: Base-Base interactions energy: -70.206 where: short stacking energy: -40.842 Base-Backbone interact. energy: 0.085 local terms energy: -77.569464 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -4.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -113.462953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.462953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.462953 (E_RNA) where: Base-Base interactions energy: -50.254 where: short stacking energy: -31.980 Base-Backbone interact. energy: -1.192 local terms energy: -62.016455 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: 0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -120.385392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.385392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.385392 (E_RNA) where: Base-Base interactions energy: -56.922 where: short stacking energy: -31.094 Base-Backbone interact. energy: -0.492 local terms energy: -62.971113 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: 1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -378.590808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.590808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.590808 (E_RNA) where: Base-Base interactions energy: -260.477 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.019 local terms energy: -118.094179 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -389.303802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.303802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.303802 (E_RNA) where: Base-Base interactions energy: -266.026 where: short stacking energy: -125.286 Base-Backbone interact. energy: -0.890 local terms energy: -122.388089 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -34.865 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -329.787172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.787172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.787172 (E_RNA) where: Base-Base interactions energy: -212.351 where: short stacking energy: -89.066 Base-Backbone interact. energy: -0.364 local terms energy: -117.072322 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -331.182324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.182324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.182324 (E_RNA) where: Base-Base interactions energy: -224.278 where: short stacking energy: -90.672 Base-Backbone interact. energy: -0.911 local terms energy: -105.992887 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -15.445 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -317.566896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.566896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.566896 (E_RNA) where: Base-Base interactions energy: -216.185 where: short stacking energy: -85.073 Base-Backbone interact. energy: -0.099 local terms energy: -101.283102 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -25.135 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: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -265.800863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.800863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.800863 (E_RNA) where: Base-Base interactions energy: -170.697 where: short stacking energy: -80.294 Base-Backbone interact. energy: -0.569 local terms energy: -94.534724 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -248.745452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.745452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.745452 (E_RNA) where: Base-Base interactions energy: -164.266 where: short stacking energy: -73.601 Base-Backbone interact. energy: -0.373 local terms energy: -84.106539 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -136.735318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.735318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.735318 (E_RNA) where: Base-Base interactions energy: -56.123 where: short stacking energy: -47.355 Base-Backbone interact. energy: 1.189 local terms energy: -81.800912 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -11.060 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: 87 Temperature: 1.300000 Total energy: -125.094442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.094442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.094442 (E_RNA) where: Base-Base interactions energy: -51.489 where: short stacking energy: -39.582 Base-Backbone interact. energy: -0.498 local terms energy: -73.107195 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -111.540003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.540003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.540003 (E_RNA) where: Base-Base interactions energy: -38.494 where: short stacking energy: -28.076 Base-Backbone interact. energy: -0.242 local terms energy: -72.804428 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -382.672079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.672079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.672079 (E_RNA) where: Base-Base interactions energy: -255.385 where: short stacking energy: -116.889 Base-Backbone interact. energy: -0.244 local terms energy: -127.043475 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -387.829002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.829002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.829002 (E_RNA) where: Base-Base interactions energy: -265.036 where: short stacking energy: -119.857 Base-Backbone interact. energy: -0.006 local terms energy: -122.786713 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -345.708189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.708189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.708189 (E_RNA) where: Base-Base interactions energy: -224.903 where: short stacking energy: -93.915 Base-Backbone interact. energy: -0.345 local terms energy: -120.460599 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -18.558 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -316.206980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.206980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.206980 (E_RNA) where: Base-Base interactions energy: -200.014 where: short stacking energy: -96.654 Base-Backbone interact. energy: -0.417 local terms energy: -115.776362 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -337.748320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.748320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.748320 (E_RNA) where: Base-Base interactions energy: -231.361 where: short stacking energy: -93.517 Base-Backbone interact. energy: -0.410 local terms energy: -105.977139 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -246.113090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.113090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.113090 (E_RNA) where: Base-Base interactions energy: -153.892 where: short stacking energy: -69.092 Base-Backbone interact. energy: 0.984 local terms energy: -93.204393 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -202.800636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.800636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.800636 (E_RNA) where: Base-Base interactions energy: -124.927 where: short stacking energy: -68.976 Base-Backbone interact. energy: -0.223 local terms energy: -77.650566 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -125.736822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.736822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.736822 (E_RNA) where: Base-Base interactions energy: -48.411 where: short stacking energy: -48.811 Base-Backbone interact. energy: -0.277 local terms energy: -77.048670 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -146.278182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.278182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.278182 (E_RNA) where: Base-Base interactions energy: -75.083 where: short stacking energy: -39.176 Base-Backbone interact. energy: -1.031 local terms energy: -70.163434 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: 0.443 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: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -112.531570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.531570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.531570 (E_RNA) where: Base-Base interactions energy: -36.074 where: short stacking energy: -28.942 Base-Backbone interact. energy: -0.306 local terms energy: -76.151395 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -392.230311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.230311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.230311 (E_RNA) where: Base-Base interactions energy: -264.029 where: short stacking energy: -123.348 Base-Backbone interact. energy: -0.046 local terms energy: -128.154399 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -391.975075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.975075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.975075 (E_RNA) where: Base-Base interactions energy: -265.115 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.044 local terms energy: -126.816521 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.717 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: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -350.898943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.898943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.898943 (E_RNA) where: Base-Base interactions energy: -233.690 where: short stacking energy: -98.757 Base-Backbone interact. energy: -2.136 local terms energy: -115.072181 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -333.383256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.383256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.383256 (E_RNA) where: Base-Base interactions energy: -220.532 where: short stacking energy: -90.210 Base-Backbone interact. energy: -0.219 local terms energy: -112.632341 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -12.122 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: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -316.958688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.958688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.958688 (E_RNA) where: Base-Base interactions energy: -212.058 where: short stacking energy: -93.037 Base-Backbone interact. energy: -0.546 local terms energy: -104.354345 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -15.934 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -208.680075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.680075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.680075 (E_RNA) where: Base-Base interactions energy: -109.164 where: short stacking energy: -55.329 Base-Backbone interact. energy: -0.017 local terms energy: -99.498953 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -191.576502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.576502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.576502 (E_RNA) where: Base-Base interactions energy: -106.550 where: short stacking energy: -57.216 Base-Backbone interact. energy: -0.307 local terms energy: -84.718925 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -122.841961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.841961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.841961 (E_RNA) where: Base-Base interactions energy: -42.488 where: short stacking energy: -39.944 Base-Backbone interact. energy: -0.281 local terms energy: -80.073322 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -10.209 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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -124.055315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.055315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.055315 (E_RNA) where: Base-Base interactions energy: -48.808 where: short stacking energy: -45.138 Base-Backbone interact. energy: 0.077 local terms energy: -75.323937 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -2.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -98.649183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.649183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.649183 (E_RNA) where: Base-Base interactions energy: -43.175 where: short stacking energy: -36.489 Base-Backbone interact. energy: -0.510 local terms energy: -54.963660 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: 3.215 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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -390.150279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.150279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.150279 (E_RNA) where: Base-Base interactions energy: -261.346 where: short stacking energy: -117.078 Base-Backbone interact. energy: -0.283 local terms energy: -128.521605 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -34.945 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: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -392.325735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.325735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.325735 (E_RNA) where: Base-Base interactions energy: -270.198 where: short stacking energy: -114.895 Base-Backbone interact. energy: -0.514 local terms energy: -121.613671 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -333.628794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.628794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.628794 (E_RNA) where: Base-Base interactions energy: -228.184 where: short stacking energy: -90.414 Base-Backbone interact. energy: -0.105 local terms energy: -105.339354 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -336.458606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.458606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.458606 (E_RNA) where: Base-Base interactions energy: -229.614 where: short stacking energy: -94.958 Base-Backbone interact. energy: -0.990 local terms energy: -105.854863 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -14.342 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: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -319.000279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.000279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.000279 (E_RNA) where: Base-Base interactions energy: -208.581 where: short stacking energy: -85.140 Base-Backbone interact. energy: -0.931 local terms energy: -109.487496 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -15.117 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -209.568294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.568294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.568294 (E_RNA) where: Base-Base interactions energy: -124.873 where: short stacking energy: -73.278 Base-Backbone interact. energy: -0.563 local terms energy: -84.132908 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -16.189 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: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -234.176818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.176818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.176818 (E_RNA) where: Base-Base interactions energy: -129.102 where: short stacking energy: -72.198 Base-Backbone interact. energy: -0.244 local terms energy: -104.830615 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -115.124678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.124678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.124678 (E_RNA) where: Base-Base interactions energy: -39.117 where: short stacking energy: -33.049 Base-Backbone interact. energy: -0.578 local terms energy: -75.429748 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -12.075 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: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -103.670486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.670486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.670486 (E_RNA) where: Base-Base interactions energy: -45.345 where: short stacking energy: -38.728 Base-Backbone interact. energy: -0.388 local terms energy: -57.938038 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -11.126 flat angles P-C4'-P energy: -4.317 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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -119.694115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.694115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.694115 (E_RNA) where: Base-Base interactions energy: -44.307 where: short stacking energy: -33.873 Base-Backbone interact. energy: 0.555 local terms energy: -75.942322 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -398.220769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.220769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.220769 (E_RNA) where: Base-Base interactions energy: -267.826 where: short stacking energy: -124.852 Base-Backbone interact. energy: -0.576 local terms energy: -129.818816 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -385.648765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.648765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.648765 (E_RNA) where: Base-Base interactions energy: -263.656 where: short stacking energy: -114.348 Base-Backbone interact. energy: -0.742 local terms energy: -121.250866 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -19.557 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: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -338.662751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.662751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.662751 (E_RNA) where: Base-Base interactions energy: -238.170 where: short stacking energy: -95.347 Base-Backbone interact. energy: -0.178 local terms energy: -100.314657 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -10.451 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: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -330.825944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.825944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.825944 (E_RNA) where: Base-Base interactions energy: -238.966 where: short stacking energy: -103.154 Base-Backbone interact. energy: -0.159 local terms energy: -91.701628 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -318.621951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.621951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.621951 (E_RNA) where: Base-Base interactions energy: -219.226 where: short stacking energy: -85.976 Base-Backbone interact. energy: -0.518 local terms energy: -98.877848 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -19.921 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -252.566748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.566748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.566748 (E_RNA) where: Base-Base interactions energy: -161.188 where: short stacking energy: -75.420 Base-Backbone interact. energy: -0.362 local terms energy: -91.016762 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -22.696 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: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -264.378508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.378508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.378508 (E_RNA) where: Base-Base interactions energy: -177.611 where: short stacking energy: -75.987 Base-Backbone interact. energy: 1.476 local terms energy: -88.243316 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -114.330751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.330751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.330751 (E_RNA) where: Base-Base interactions energy: -42.424 where: short stacking energy: -40.506 Base-Backbone interact. energy: -0.375 local terms energy: -71.532508 where: bonds (distance) C4'-P energy: -7.769 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -6.617 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: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -116.085475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.085475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.085475 (E_RNA) where: Base-Base interactions energy: -32.794 where: short stacking energy: -31.947 Base-Backbone interact. energy: -0.263 local terms energy: -83.028493 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -11.023 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -104.334927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.334927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.334927 (E_RNA) where: Base-Base interactions energy: -42.185 where: short stacking energy: -29.476 Base-Backbone interact. energy: -0.129 local terms energy: -62.021453 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -1.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -399.990835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.990835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.990835 (E_RNA) where: Base-Base interactions energy: -269.619 where: short stacking energy: -112.684 Base-Backbone interact. energy: -0.778 local terms energy: -129.593499 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -18.725 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -386.385179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.385179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.385179 (E_RNA) where: Base-Base interactions energy: -266.451 where: short stacking energy: -121.889 Base-Backbone interact. energy: -0.138 local terms energy: -119.796875 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -349.994567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.994567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.994567 (E_RNA) where: Base-Base interactions energy: -240.015 where: short stacking energy: -97.197 Base-Backbone interact. energy: -0.122 local terms energy: -109.857148 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -28.004 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: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -292.460626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.460626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.460626 (E_RNA) where: Base-Base interactions energy: -192.460 where: short stacking energy: -87.252 Base-Backbone interact. energy: 1.502 local terms energy: -101.502072 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -14.591 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: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -331.577079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.577079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.577079 (E_RNA) where: Base-Base interactions energy: -234.044 where: short stacking energy: -100.114 Base-Backbone interact. energy: -0.269 local terms energy: -97.264211 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -270.218611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.218611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.218611 (E_RNA) where: Base-Base interactions energy: -175.945 where: short stacking energy: -91.965 Base-Backbone interact. energy: -0.014 local terms energy: -94.259596 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -28.283 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: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -273.104531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.104531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.104531 (E_RNA) where: Base-Base interactions energy: -184.428 where: short stacking energy: -82.409 Base-Backbone interact. energy: 1.478 local terms energy: -90.155001 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -23.339 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: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -105.168000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.168000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.168000 (E_RNA) where: Base-Base interactions energy: -41.329 where: short stacking energy: -28.496 Base-Backbone interact. energy: -0.110 local terms energy: -63.728921 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: 7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -119.545805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.545805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.545805 (E_RNA) where: Base-Base interactions energy: -36.432 where: short stacking energy: -36.432 Base-Backbone interact. energy: -0.155 local terms energy: -82.958833 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -14.029 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -95.263238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.263238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.263238 (E_RNA) where: Base-Base interactions energy: -29.599 where: short stacking energy: -27.434 Base-Backbone interact. energy: 0.864 local terms energy: -66.528365 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -393.021074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.021074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.021074 (E_RNA) where: Base-Base interactions energy: -271.661 where: short stacking energy: -120.116 Base-Backbone interact. energy: -0.010 local terms energy: -121.349620 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -18.736 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: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -370.644603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.644603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.644603 (E_RNA) where: Base-Base interactions energy: -251.145 where: short stacking energy: -108.150 Base-Backbone interact. energy: -0.379 local terms energy: -119.120950 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -35.709 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: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -353.625097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.625097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.625097 (E_RNA) where: Base-Base interactions energy: -235.764 where: short stacking energy: -102.392 Base-Backbone interact. energy: -0.004 local terms energy: -117.857035 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -32.882 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: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -329.676809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.676809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.676809 (E_RNA) where: Base-Base interactions energy: -211.366 where: short stacking energy: -101.149 Base-Backbone interact. energy: -0.726 local terms energy: -117.584122 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -289.443122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.443122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.443122 (E_RNA) where: Base-Base interactions energy: -187.049 where: short stacking energy: -75.805 Base-Backbone interact. energy: -0.316 local terms energy: -102.078097 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -17.192 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: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -294.116302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.116302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.116302 (E_RNA) where: Base-Base interactions energy: -183.716 where: short stacking energy: -92.548 Base-Backbone interact. energy: -0.022 local terms energy: -110.378796 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -264.956853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.956853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.956853 (E_RNA) where: Base-Base interactions energy: -174.432 where: short stacking energy: -76.885 Base-Backbone interact. energy: -0.100 local terms energy: -90.424201 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -129.875126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.875126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.875126 (E_RNA) where: Base-Base interactions energy: -57.095 where: short stacking energy: -49.969 Base-Backbone interact. energy: -0.201 local terms energy: -72.579135 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -121.471815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.471815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.471815 (E_RNA) where: Base-Base interactions energy: -53.876 where: short stacking energy: -42.760 Base-Backbone interact. energy: -0.737 local terms energy: -66.859334 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -116.315725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.315725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.315725 (E_RNA) where: Base-Base interactions energy: -43.113 where: short stacking energy: -22.364 Base-Backbone interact. energy: -0.715 local terms energy: -72.487564 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -0.269 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: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -396.156503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.156503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.156503 (E_RNA) where: Base-Base interactions energy: -266.606 where: short stacking energy: -118.908 Base-Backbone interact. energy: -0.187 local terms energy: -129.363072 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -392.309307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.309307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.309307 (E_RNA) where: Base-Base interactions energy: -269.385 where: short stacking energy: -117.642 Base-Backbone interact. energy: -0.046 local terms energy: -122.878554 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -38.044 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: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -346.068634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.068634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.068634 (E_RNA) where: Base-Base interactions energy: -241.129 where: short stacking energy: -90.868 Base-Backbone interact. energy: -0.190 local terms energy: -104.749709 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -13.946 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: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -353.006990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.006990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.006990 (E_RNA) where: Base-Base interactions energy: -245.884 where: short stacking energy: -103.020 Base-Backbone interact. energy: -0.141 local terms energy: -106.982058 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -30.979 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: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -292.374833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.374833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.374833 (E_RNA) where: Base-Base interactions energy: -185.495 where: short stacking energy: -86.315 Base-Backbone interact. energy: -0.041 local terms energy: -106.838252 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -283.646522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.646522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.646522 (E_RNA) where: Base-Base interactions energy: -179.235 where: short stacking energy: -92.779 Base-Backbone interact. energy: -0.006 local terms energy: -104.406065 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -17.070 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: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -272.269133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.269133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.269133 (E_RNA) where: Base-Base interactions energy: -179.620 where: short stacking energy: -72.869 Base-Backbone interact. energy: -1.000 local terms energy: -91.649371 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -118.080727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.080727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.080727 (E_RNA) where: Base-Base interactions energy: -38.460 where: short stacking energy: -33.123 Base-Backbone interact. energy: -0.417 local terms energy: -79.203840 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -114.178913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.178913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.178913 (E_RNA) where: Base-Base interactions energy: -50.036 where: short stacking energy: -34.475 Base-Backbone interact. energy: -0.583 local terms energy: -63.560112 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: 5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -105.127289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.127289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.127289 (E_RNA) where: Base-Base interactions energy: -35.322 where: short stacking energy: -36.725 Base-Backbone interact. energy: 0.023 local terms energy: -69.828249 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -394.131767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.131767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.131767 (E_RNA) where: Base-Base interactions energy: -272.257 where: short stacking energy: -120.597 Base-Backbone interact. energy: 0.767 local terms energy: -122.641711 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -380.709289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.709289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.709289 (E_RNA) where: Base-Base interactions energy: -258.515 where: short stacking energy: -112.628 Base-Backbone interact. energy: -0.000 local terms energy: -122.194317 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -17.839 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: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -341.794012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.794012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.794012 (E_RNA) where: Base-Base interactions energy: -233.891 where: short stacking energy: -85.499 Base-Backbone interact. energy: -0.723 local terms energy: -107.180074 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -25.518 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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -359.190251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.190251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.190251 (E_RNA) where: Base-Base interactions energy: -242.317 where: short stacking energy: -102.873 Base-Backbone interact. energy: -0.382 local terms energy: -116.491099 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -29.630 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: 95 Temperature: 1.100000 Total energy: -323.261475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.261475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.261475 (E_RNA) where: Base-Base interactions energy: -214.997 where: short stacking energy: -88.876 Base-Backbone interact. energy: 0.982 local terms energy: -109.245832 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -310.504963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.504963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.504963 (E_RNA) where: Base-Base interactions energy: -212.897 where: short stacking energy: -81.955 Base-Backbone interact. energy: 0.443 local terms energy: -98.051710 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -251.594237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.594237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.594237 (E_RNA) where: Base-Base interactions energy: -157.454 where: short stacking energy: -83.738 Base-Backbone interact. energy: -0.178 local terms energy: -93.961824 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -120.994247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.994247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.994247 (E_RNA) where: Base-Base interactions energy: -41.021 where: short stacking energy: -19.667 Base-Backbone interact. energy: -0.249 local terms energy: -79.724536 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -0.843 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -128.533361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.533361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.533361 (E_RNA) where: Base-Base interactions energy: -56.455 where: short stacking energy: -55.900 Base-Backbone interact. energy: -0.538 local terms energy: -71.539859 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -10.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -102.364696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.364696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.364696 (E_RNA) where: Base-Base interactions energy: -33.064 where: short stacking energy: -32.213 Base-Backbone interact. energy: -0.244 local terms energy: -69.056189 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -1.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -395.224942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.224942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.224942 (E_RNA) where: Base-Base interactions energy: -271.132 where: short stacking energy: -120.954 Base-Backbone interact. energy: -0.637 local terms energy: -123.456579 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -34.894 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: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -379.414868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.414868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.414868 (E_RNA) where: Base-Base interactions energy: -254.549 where: short stacking energy: -117.962 Base-Backbone interact. energy: -0.493 local terms energy: -124.373394 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -368.320013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.320013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.320013 (E_RNA) where: Base-Base interactions energy: -245.889 where: short stacking energy: -104.387 Base-Backbone interact. energy: -0.342 local terms energy: -122.088773 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -322.982255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.982255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.982255 (E_RNA) where: Base-Base interactions energy: -218.010 where: short stacking energy: -82.101 Base-Backbone interact. energy: -1.424 local terms energy: -103.548812 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -306.433514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.433514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.433514 (E_RNA) where: Base-Base interactions energy: -204.552 where: short stacking energy: -85.891 Base-Backbone interact. energy: -0.357 local terms energy: -101.524968 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -312.788417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.788417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.788417 (E_RNA) where: Base-Base interactions energy: -213.056 where: short stacking energy: -89.357 Base-Backbone interact. energy: -0.126 local terms energy: -99.606427 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -262.404079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.404079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.404079 (E_RNA) where: Base-Base interactions energy: -162.999 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.148 local terms energy: -99.256616 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -138.770649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.770649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.770649 (E_RNA) where: Base-Base interactions energy: -75.350 where: short stacking energy: -41.573 Base-Backbone interact. energy: -0.172 local terms energy: -63.248181 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -111.971998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.971998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.971998 (E_RNA) where: Base-Base interactions energy: -39.674 where: short stacking energy: -34.554 Base-Backbone interact. energy: -0.464 local terms energy: -71.834326 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -106.286264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.286264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.286264 (E_RNA) where: Base-Base interactions energy: -30.776 where: short stacking energy: -30.776 Base-Backbone interact. energy: 0.220 local terms energy: -75.730299 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -15.990 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: 97 Temperature: 0.900000 Total energy: -395.354543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.354543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.354543 (E_RNA) where: Base-Base interactions energy: -273.239 where: short stacking energy: -126.333 Base-Backbone interact. energy: -0.342 local terms energy: -121.773772 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -31.192 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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -384.705291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.705291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.705291 (E_RNA) where: Base-Base interactions energy: -266.200 where: short stacking energy: -118.099 Base-Backbone interact. energy: -0.325 local terms energy: -118.179845 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -357.812060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.812060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.812060 (E_RNA) where: Base-Base interactions energy: -239.231 where: short stacking energy: -96.997 Base-Backbone interact. energy: -0.018 local terms energy: -118.563807 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -318.521316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.521316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.521316 (E_RNA) where: Base-Base interactions energy: -228.793 where: short stacking energy: -83.922 Base-Backbone interact. energy: -0.288 local terms energy: -89.439910 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -325.026950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.026950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.026950 (E_RNA) where: Base-Base interactions energy: -221.734 where: short stacking energy: -91.079 Base-Backbone interact. energy: -0.445 local terms energy: -102.848290 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -297.024730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.024730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.024730 (E_RNA) where: Base-Base interactions energy: -196.396 where: short stacking energy: -85.489 Base-Backbone interact. energy: -0.077 local terms energy: -100.551696 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -27.474 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -265.844868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.844868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.844868 (E_RNA) where: Base-Base interactions energy: -162.429 where: short stacking energy: -79.999 Base-Backbone interact. energy: -0.074 local terms energy: -103.341806 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -139.547234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.547234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.547234 (E_RNA) where: Base-Base interactions energy: -59.728 where: short stacking energy: -52.066 Base-Backbone interact. energy: -0.948 local terms energy: -78.871079 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -3.130 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: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -119.960746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.960746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.960746 (E_RNA) where: Base-Base interactions energy: -54.017 where: short stacking energy: -34.757 Base-Backbone interact. energy: 0.667 local terms energy: -66.610787 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -108.450878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.450878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.450878 (E_RNA) where: Base-Base interactions energy: -34.850 where: short stacking energy: -29.148 Base-Backbone interact. energy: 0.238 local terms energy: -73.838806 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: 1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -395.409985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.409985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.409985 (E_RNA) where: Base-Base interactions energy: -268.951 where: short stacking energy: -126.226 Base-Backbone interact. energy: -0.002 local terms energy: -126.457311 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -384.777894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.777894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.777894 (E_RNA) where: Base-Base interactions energy: -268.493 where: short stacking energy: -119.493 Base-Backbone interact. energy: -0.035 local terms energy: -116.249218 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -37.253 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: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -355.588177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.588177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.588177 (E_RNA) where: Base-Base interactions energy: -231.135 where: short stacking energy: -102.070 Base-Backbone interact. energy: -0.232 local terms energy: -124.221064 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -30.703 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: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -329.530981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.530981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.530981 (E_RNA) where: Base-Base interactions energy: -224.601 where: short stacking energy: -83.597 Base-Backbone interact. energy: -0.299 local terms energy: -104.631305 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -23.076 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: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -310.708009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.708009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.708009 (E_RNA) where: Base-Base interactions energy: -213.243 where: short stacking energy: -92.162 Base-Backbone interact. energy: 0.311 local terms energy: -97.776028 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -14.953 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: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -289.478749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.478749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.478749 (E_RNA) where: Base-Base interactions energy: -206.682 where: short stacking energy: -83.877 Base-Backbone interact. energy: -0.138 local terms energy: -82.659159 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -8.896 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -256.947335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.947335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.947335 (E_RNA) where: Base-Base interactions energy: -155.469 where: short stacking energy: -75.400 Base-Backbone interact. energy: 2.168 local terms energy: -103.645606 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -120.770738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.770738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.770738 (E_RNA) where: Base-Base interactions energy: -43.415 where: short stacking energy: -38.594 Base-Backbone interact. energy: -1.397 local terms energy: -75.959462 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -105.561096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.561096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.561096 (E_RNA) where: Base-Base interactions energy: -46.695 where: short stacking energy: -35.205 Base-Backbone interact. energy: 2.066 local terms energy: -60.931317 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -13.277 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -114.458990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.458990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.458990 (E_RNA) where: Base-Base interactions energy: -45.666 where: short stacking energy: -42.927 Base-Backbone interact. energy: 0.837 local terms energy: -69.630287 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -9.563 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: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -395.899245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.899245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.899245 (E_RNA) where: Base-Base interactions energy: -259.108 where: short stacking energy: -118.793 Base-Backbone interact. energy: -0.122 local terms energy: -136.668736 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -388.570315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.570315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.570315 (E_RNA) where: Base-Base interactions energy: -265.154 where: short stacking energy: -116.050 Base-Backbone interact. energy: -0.042 local terms energy: -123.373779 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -36.465 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: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -349.625731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.625731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.625731 (E_RNA) where: Base-Base interactions energy: -236.443 where: short stacking energy: -102.202 Base-Backbone interact. energy: -0.678 local terms energy: -112.504937 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -318.174906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.174906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.174906 (E_RNA) where: Base-Base interactions energy: -212.093 where: short stacking energy: -95.323 Base-Backbone interact. energy: -0.378 local terms energy: -105.703785 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -329.939302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.939302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.939302 (E_RNA) where: Base-Base interactions energy: -219.829 where: short stacking energy: -90.576 Base-Backbone interact. energy: -0.245 local terms energy: -109.865016 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -23.891 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: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -320.993824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.993824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.993824 (E_RNA) where: Base-Base interactions energy: -212.516 where: short stacking energy: -92.652 Base-Backbone interact. energy: -0.004 local terms energy: -108.473416 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -283.440968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.440968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.440968 (E_RNA) where: Base-Base interactions energy: -169.663 where: short stacking energy: -75.742 Base-Backbone interact. energy: -0.349 local terms energy: -113.429320 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -117.397852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.397852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.397852 (E_RNA) where: Base-Base interactions energy: -33.733 where: short stacking energy: -30.782 Base-Backbone interact. energy: 0.625 local terms energy: -84.289594 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -8.479 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: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -110.941089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.941089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.941089 (E_RNA) where: Base-Base interactions energy: -39.614 where: short stacking energy: -25.411 Base-Backbone interact. energy: -0.235 local terms energy: -71.092791 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -106.582994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.582994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.582994 (E_RNA) where: Base-Base interactions energy: -34.110 where: short stacking energy: -29.807 Base-Backbone interact. energy: -0.394 local terms energy: -72.078537 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -386.827187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.827187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.827187 (E_RNA) where: Base-Base interactions energy: -258.729 where: short stacking energy: -112.631 Base-Backbone interact. energy: -1.011 local terms energy: -127.086712 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -378.889638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.889638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.889638 (E_RNA) where: Base-Base interactions energy: -265.606 where: short stacking energy: -115.659 Base-Backbone interact. energy: -0.005 local terms energy: -113.277985 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -356.043047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.043047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.043047 (E_RNA) where: Base-Base interactions energy: -236.531 where: short stacking energy: -95.377 Base-Backbone interact. energy: -0.185 local terms energy: -119.327851 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -15.429 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: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -327.135797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.135797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.135797 (E_RNA) where: Base-Base interactions energy: -213.529 where: short stacking energy: -97.416 Base-Backbone interact. energy: -0.450 local terms energy: -113.157191 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -325.177522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.177522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.177522 (E_RNA) where: Base-Base interactions energy: -210.736 where: short stacking energy: -93.864 Base-Backbone interact. energy: -0.299 local terms energy: -114.142442 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -324.762661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.762661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.762661 (E_RNA) where: Base-Base interactions energy: -215.050 where: short stacking energy: -88.604 Base-Backbone interact. energy: -0.987 local terms energy: -108.725506 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -265.653733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.653733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.653733 (E_RNA) where: Base-Base interactions energy: -157.694 where: short stacking energy: -73.979 Base-Backbone interact. energy: -0.078 local terms energy: -107.881553 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -24.523 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: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -124.864354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.864354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.864354 (E_RNA) where: Base-Base interactions energy: -43.321 where: short stacking energy: -42.236 Base-Backbone interact. energy: -0.482 local terms energy: -81.062170 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -119.840749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.840749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.840749 (E_RNA) where: Base-Base interactions energy: -52.112 where: short stacking energy: -46.475 Base-Backbone interact. energy: -0.364 local terms energy: -67.364796 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -10.605 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: 100 Temperature: 1.350000 Total energy: -124.975374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.975374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.975374 (E_RNA) where: Base-Base interactions energy: -50.966 where: short stacking energy: -38.721 Base-Backbone interact. energy: -0.706 local terms energy: -73.303509 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -391.670053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.670053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.670053 (E_RNA) where: Base-Base interactions energy: -259.475 where: short stacking energy: -125.539 Base-Backbone interact. energy: -0.005 local terms energy: -132.190495 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -356.167621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.167621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.167621 (E_RNA) where: Base-Base interactions energy: -233.355 where: short stacking energy: -95.007 Base-Backbone interact. energy: -1.443 local terms energy: -121.369572 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -17.387 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -388.565292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.565292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.565292 (E_RNA) where: Base-Base interactions energy: -266.931 where: short stacking energy: -114.514 Base-Backbone interact. energy: -0.061 local terms energy: -121.573442 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -329.054489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.054489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.054489 (E_RNA) where: Base-Base interactions energy: -223.710 where: short stacking energy: -102.149 Base-Backbone interact. energy: -0.268 local terms energy: -105.076591 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -304.255323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.255323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.255323 (E_RNA) where: Base-Base interactions energy: -204.164 where: short stacking energy: -88.630 Base-Backbone interact. energy: -2.482 local terms energy: -97.609423 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -11.882 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: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -320.577363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.577363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.577363 (E_RNA) where: Base-Base interactions energy: -218.606 where: short stacking energy: -86.194 Base-Backbone interact. energy: 0.167 local terms energy: -102.138208 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -23.008 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: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -270.459441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.459441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.459441 (E_RNA) where: Base-Base interactions energy: -175.284 where: short stacking energy: -75.669 Base-Backbone interact. energy: 0.772 local terms energy: -95.946886 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -21.730 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -115.605760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.605760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.605760 (E_RNA) where: Base-Base interactions energy: -44.270 where: short stacking energy: -40.459 Base-Backbone interact. energy: -0.148 local terms energy: -71.187581 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -132.931802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.931802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.931802 (E_RNA) where: Base-Base interactions energy: -47.480 where: short stacking energy: -47.480 Base-Backbone interact. energy: -0.236 local terms energy: -85.216543 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -15.943 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: 101 Temperature: 1.350000 Total energy: -117.226539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.226539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.226539 (E_RNA) where: Base-Base interactions energy: -48.289 where: short stacking energy: -35.679 Base-Backbone interact. energy: -0.448 local terms energy: -68.489577 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -13.363 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: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -397.924203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.924203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.924203 (E_RNA) where: Base-Base interactions energy: -271.593 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.025 local terms energy: -126.306279 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -358.434222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.434222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.434222 (E_RNA) where: Base-Base interactions energy: -239.326 where: short stacking energy: -96.960 Base-Backbone interact. energy: -0.022 local terms energy: -119.085901 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -381.778493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.778493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.778493 (E_RNA) where: Base-Base interactions energy: -263.090 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.629 local terms energy: -118.059360 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -320.055907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.055907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.055907 (E_RNA) where: Base-Base interactions energy: -223.897 where: short stacking energy: -92.643 Base-Backbone interact. energy: -0.684 local terms energy: -95.474927 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -29.688 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: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -317.432605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.432605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.432605 (E_RNA) where: Base-Base interactions energy: -228.884 where: short stacking energy: -85.104 Base-Backbone interact. energy: -0.239 local terms energy: -88.310252 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -300.469448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.469448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.469448 (E_RNA) where: Base-Base interactions energy: -195.159 where: short stacking energy: -85.558 Base-Backbone interact. energy: -0.942 local terms energy: -104.369023 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -262.888037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.888037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.888037 (E_RNA) where: Base-Base interactions energy: -165.902 where: short stacking energy: -78.784 Base-Backbone interact. energy: -0.134 local terms energy: -96.852007 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -18.274 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: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -122.379555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.379555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.379555 (E_RNA) where: Base-Base interactions energy: -39.160 where: short stacking energy: -29.376 Base-Backbone interact. energy: -0.441 local terms energy: -82.778323 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -117.100109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.100109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.100109 (E_RNA) where: Base-Base interactions energy: -38.666 where: short stacking energy: -30.792 Base-Backbone interact. energy: -0.136 local terms energy: -78.298118 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -13.676 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: 102 Temperature: 1.350000 Total energy: -105.679300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679300 (E_RNA) where: Base-Base interactions energy: -36.449 where: short stacking energy: -29.248 Base-Backbone interact. energy: -0.179 local terms energy: -69.051864 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -387.693660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.693660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.693660 (E_RNA) where: Base-Base interactions energy: -259.477 where: short stacking energy: -106.216 Base-Backbone interact. energy: -0.047 local terms energy: -128.169537 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -391.772072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.772072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.772072 (E_RNA) where: Base-Base interactions energy: -270.192 where: short stacking energy: -119.605 Base-Backbone interact. energy: -0.000 local terms energy: -121.579838 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -369.268781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.268781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.268781 (E_RNA) where: Base-Base interactions energy: -247.961 where: short stacking energy: -106.697 Base-Backbone interact. energy: -0.005 local terms energy: -121.303172 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -34.101 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: 103 Temperature: 1.050000 Total energy: -353.981391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.981391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.981391 (E_RNA) where: Base-Base interactions energy: -243.628 where: short stacking energy: -101.845 Base-Backbone interact. energy: -0.049 local terms energy: -110.304305 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -332.089253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.089253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.089253 (E_RNA) where: Base-Base interactions energy: -214.984 where: short stacking energy: -98.078 Base-Backbone interact. energy: -0.562 local terms energy: -116.543561 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -305.933394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.933394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.933394 (E_RNA) where: Base-Base interactions energy: -210.571 where: short stacking energy: -89.837 Base-Backbone interact. energy: 0.269 local terms energy: -95.631046 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -257.761595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.761595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.761595 (E_RNA) where: Base-Base interactions energy: -163.169 where: short stacking energy: -76.600 Base-Backbone interact. energy: -0.401 local terms energy: -94.191951 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -128.392067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.392067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.392067 (E_RNA) where: Base-Base interactions energy: -60.599 where: short stacking energy: -37.617 Base-Backbone interact. energy: -0.245 local terms energy: -67.548037 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -115.854720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.854720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.854720 (E_RNA) where: Base-Base interactions energy: -44.164 where: short stacking energy: -40.246 Base-Backbone interact. energy: -0.237 local terms energy: -71.453734 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -112.709077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.709077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.709077 (E_RNA) where: Base-Base interactions energy: -30.730 where: short stacking energy: -30.387 Base-Backbone interact. energy: -0.975 local terms energy: -81.003635 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -395.431313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.431313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.431313 (E_RNA) where: Base-Base interactions energy: -267.512 where: short stacking energy: -123.924 Base-Backbone interact. energy: -0.019 local terms energy: -127.900247 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -17.591 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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -399.504214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.504214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.504214 (E_RNA) where: Base-Base interactions energy: -264.005 where: short stacking energy: -116.008 Base-Backbone interact. energy: -0.022 local terms energy: -135.477608 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -358.850662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.850662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.850662 (E_RNA) where: Base-Base interactions energy: -243.553 where: short stacking energy: -102.894 Base-Backbone interact. energy: -1.167 local terms energy: -114.130736 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -30.105 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -335.821104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.821104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.821104 (E_RNA) where: Base-Base interactions energy: -227.341 where: short stacking energy: -92.941 Base-Backbone interact. energy: -0.191 local terms energy: -108.289574 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -15.612 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: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -295.008443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.008443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.008443 (E_RNA) where: Base-Base interactions energy: -197.081 where: short stacking energy: -79.327 Base-Backbone interact. energy: -0.147 local terms energy: -97.779759 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -20.804 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: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -325.778251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.778251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.778251 (E_RNA) where: Base-Base interactions energy: -218.341 where: short stacking energy: -96.176 Base-Backbone interact. energy: -0.029 local terms energy: -107.408134 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -252.326988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.326988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.326988 (E_RNA) where: Base-Base interactions energy: -155.355 where: short stacking energy: -78.893 Base-Backbone interact. energy: 0.221 local terms energy: -97.193096 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -13.668 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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -116.321763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.321763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.321763 (E_RNA) where: Base-Base interactions energy: -52.090 where: short stacking energy: -34.745 Base-Backbone interact. energy: -0.209 local terms energy: -64.022329 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -3.644 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: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -110.671128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.671128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.671128 (E_RNA) where: Base-Base interactions energy: -38.946 where: short stacking energy: -38.946 Base-Backbone interact. energy: -0.233 local terms energy: -71.491765 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -115.158011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.158011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.158011 (E_RNA) where: Base-Base interactions energy: -43.380 where: short stacking energy: -20.328 Base-Backbone interact. energy: -0.280 local terms energy: -71.498552 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -396.598913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.598913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.598913 (E_RNA) where: Base-Base interactions energy: -266.420 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.071 local terms energy: -130.107590 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -39.714 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -384.131574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.131574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.131574 (E_RNA) where: Base-Base interactions energy: -259.553 where: short stacking energy: -114.663 Base-Backbone interact. energy: -0.164 local terms energy: -124.414433 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -357.006376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.006376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.006376 (E_RNA) where: Base-Base interactions energy: -234.066 where: short stacking energy: -97.364 Base-Backbone interact. energy: -0.240 local terms energy: -122.700362 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -20.868 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: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -340.701707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.701707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.701707 (E_RNA) where: Base-Base interactions energy: -232.364 where: short stacking energy: -102.925 Base-Backbone interact. energy: -1.326 local terms energy: -107.011032 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -322.819060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.819060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.819060 (E_RNA) where: Base-Base interactions energy: -211.925 where: short stacking energy: -94.225 Base-Backbone interact. energy: -0.116 local terms energy: -110.778126 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -306.969844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.969844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.969844 (E_RNA) where: Base-Base interactions energy: -214.661 where: short stacking energy: -84.464 Base-Backbone interact. energy: 0.834 local terms energy: -93.142641 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -258.292196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.292196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.292196 (E_RNA) where: Base-Base interactions energy: -171.600 where: short stacking energy: -78.055 Base-Backbone interact. energy: -0.147 local terms energy: -86.545358 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -122.142381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.142381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.142381 (E_RNA) where: Base-Base interactions energy: -50.275 where: short stacking energy: -43.223 Base-Backbone interact. energy: -0.148 local terms energy: -71.719645 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -107.476057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.476057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.476057 (E_RNA) where: Base-Base interactions energy: -36.418 where: short stacking energy: -27.665 Base-Backbone interact. energy: -0.003 local terms energy: -71.055433 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: 2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -96.475596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.475596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.475596 (E_RNA) where: Base-Base interactions energy: -34.421 where: short stacking energy: -18.457 Base-Backbone interact. energy: -0.448 local terms energy: -61.606124 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -7.935 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: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -390.107863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.107863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.107863 (E_RNA) where: Base-Base interactions energy: -262.703 where: short stacking energy: -121.248 Base-Backbone interact. energy: 0.677 local terms energy: -128.081580 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -391.714532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.714532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.714532 (E_RNA) where: Base-Base interactions energy: -263.764 where: short stacking energy: -126.776 Base-Backbone interact. energy: -0.133 local terms energy: -127.817315 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -356.881437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.881437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.881437 (E_RNA) where: Base-Base interactions energy: -244.697 where: short stacking energy: -96.421 Base-Backbone interact. energy: -1.014 local terms energy: -111.169931 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -15.313 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: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -337.284749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.284749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.284749 (E_RNA) where: Base-Base interactions energy: -220.316 where: short stacking energy: -105.375 Base-Backbone interact. energy: -0.665 local terms energy: -116.303367 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -329.108573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.108573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.108573 (E_RNA) where: Base-Base interactions energy: -213.502 where: short stacking energy: -88.301 Base-Backbone interact. energy: -0.031 local terms energy: -115.575410 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -32.326 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: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -305.445613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.445613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.445613 (E_RNA) where: Base-Base interactions energy: -206.217 where: short stacking energy: -94.759 Base-Backbone interact. energy: 1.371 local terms energy: -100.599559 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -30.206 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: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -245.967656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.967656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.967656 (E_RNA) where: Base-Base interactions energy: -164.131 where: short stacking energy: -70.169 Base-Backbone interact. energy: -0.243 local terms energy: -81.592948 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -9.834 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -116.731668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.731668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.731668 (E_RNA) where: Base-Base interactions energy: -45.560 where: short stacking energy: -45.373 Base-Backbone interact. energy: 0.504 local terms energy: -71.675520 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -119.540690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.540690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.540690 (E_RNA) where: Base-Base interactions energy: -45.379 where: short stacking energy: -32.893 Base-Backbone interact. energy: -0.090 local terms energy: -74.072082 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -4.315 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: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -117.613422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.613422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.613422 (E_RNA) where: Base-Base interactions energy: -49.658 where: short stacking energy: -44.858 Base-Backbone interact. energy: -0.227 local terms energy: -67.728688 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -389.795344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.795344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.795344 (E_RNA) where: Base-Base interactions energy: -261.972 where: short stacking energy: -123.406 Base-Backbone interact. energy: -1.144 local terms energy: -126.679062 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -17.422 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: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -394.802399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.802399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.802399 (E_RNA) where: Base-Base interactions energy: -271.073 where: short stacking energy: -116.390 Base-Backbone interact. energy: -0.225 local terms energy: -123.504078 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -340.306381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.306381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.306381 (E_RNA) where: Base-Base interactions energy: -228.851 where: short stacking energy: -91.255 Base-Backbone interact. energy: -0.108 local terms energy: -111.346740 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -336.321480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.321480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.321480 (E_RNA) where: Base-Base interactions energy: -227.442 where: short stacking energy: -97.914 Base-Backbone interact. energy: -0.007 local terms energy: -108.872327 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -15.230 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: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -320.710546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.710546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.710546 (E_RNA) where: Base-Base interactions energy: -212.154 where: short stacking energy: -86.305 Base-Backbone interact. energy: -1.179 local terms energy: -107.377213 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -311.209033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.209033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.209033 (E_RNA) where: Base-Base interactions energy: -202.981 where: short stacking energy: -85.832 Base-Backbone interact. energy: -0.126 local terms energy: -108.102099 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -266.592073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.592073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.592073 (E_RNA) where: Base-Base interactions energy: -173.126 where: short stacking energy: -88.404 Base-Backbone interact. energy: -0.982 local terms energy: -92.484706 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -132.839332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.839332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.839332 (E_RNA) where: Base-Base interactions energy: -48.952 where: short stacking energy: -44.961 Base-Backbone interact. energy: 0.170 local terms energy: -84.057461 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -117.315349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.315349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.315349 (E_RNA) where: Base-Base interactions energy: -43.176 where: short stacking energy: -33.671 Base-Backbone interact. energy: -0.098 local terms energy: -74.042049 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -2.515 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: 107 Temperature: 1.350000 Total energy: -110.731085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.731085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.731085 (E_RNA) where: Base-Base interactions energy: -44.404 where: short stacking energy: -38.118 Base-Backbone interact. energy: 2.443 local terms energy: -68.770152 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -391.360835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.360835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.360835 (E_RNA) where: Base-Base interactions energy: -274.266 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.050 local terms energy: -117.045465 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -378.080328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.080328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.080328 (E_RNA) where: Base-Base interactions energy: -249.892 where: short stacking energy: -113.322 Base-Backbone interact. energy: -0.069 local terms energy: -128.118634 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -353.326190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.326190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.326190 (E_RNA) where: Base-Base interactions energy: -240.505 where: short stacking energy: -98.834 Base-Backbone interact. energy: -0.009 local terms energy: -112.812414 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -29.940 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: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -348.083748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.083748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.083748 (E_RNA) where: Base-Base interactions energy: -238.200 where: short stacking energy: -95.254 Base-Backbone interact. energy: -0.811 local terms energy: -109.073142 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -321.799817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.799817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.799817 (E_RNA) where: Base-Base interactions energy: -215.903 where: short stacking energy: -91.253 Base-Backbone interact. energy: -1.609 local terms energy: -104.287795 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -14.866 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: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -291.389880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.389880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.389880 (E_RNA) where: Base-Base interactions energy: -197.963 where: short stacking energy: -78.858 Base-Backbone interact. energy: -0.105 local terms energy: -93.321772 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -276.907799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.907799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.907799 (E_RNA) where: Base-Base interactions energy: -181.150 where: short stacking energy: -88.166 Base-Backbone interact. energy: -0.039 local terms energy: -95.718199 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -128.961162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.961162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.961162 (E_RNA) where: Base-Base interactions energy: -45.760 where: short stacking energy: -38.275 Base-Backbone interact. energy: -0.289 local terms energy: -82.912785 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -9.725 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: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -119.881441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.881441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.881441 (E_RNA) where: Base-Base interactions energy: -49.116 where: short stacking energy: -27.147 Base-Backbone interact. energy: -0.648 local terms energy: -70.116904 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -104.267277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.267277 (E_RNA) where: Base-Base interactions energy: -35.379 where: short stacking energy: -31.461 Base-Backbone interact. energy: -0.568 local terms energy: -68.320200 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.109 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: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -391.981977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.981977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.981977 (E_RNA) where: Base-Base interactions energy: -266.060 where: short stacking energy: -124.764 Base-Backbone interact. energy: -0.282 local terms energy: -125.640127 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -37.031 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: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -382.424020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.424020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.424020 (E_RNA) where: Base-Base interactions energy: -251.151 where: short stacking energy: -110.422 Base-Backbone interact. energy: -0.078 local terms energy: -131.195021 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -345.732033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.732033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.732033 (E_RNA) where: Base-Base interactions energy: -238.532 where: short stacking energy: -103.920 Base-Backbone interact. energy: -0.131 local terms energy: -107.068921 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -319.095651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.095651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.095651 (E_RNA) where: Base-Base interactions energy: -212.428 where: short stacking energy: -85.344 Base-Backbone interact. energy: 0.526 local terms energy: -107.193237 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -332.955306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.955306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.955306 (E_RNA) where: Base-Base interactions energy: -229.792 where: short stacking energy: -99.465 Base-Backbone interact. energy: 1.136 local terms energy: -104.299024 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -29.398 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: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -283.274463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.274463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.274463 (E_RNA) where: Base-Base interactions energy: -185.887 where: short stacking energy: -87.660 Base-Backbone interact. energy: -0.168 local terms energy: -97.218810 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -23.152 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: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -273.706086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.706086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.706086 (E_RNA) where: Base-Base interactions energy: -184.564 where: short stacking energy: -81.861 Base-Backbone interact. energy: 0.137 local terms energy: -89.278282 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -115.436469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.436469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.436469 (E_RNA) where: Base-Base interactions energy: -42.514 where: short stacking energy: -35.085 Base-Backbone interact. energy: -0.542 local terms energy: -72.380810 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: 1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -103.417470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.417470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.417470 (E_RNA) where: Base-Base interactions energy: -38.924 where: short stacking energy: -33.004 Base-Backbone interact. energy: 2.010 local terms energy: -66.503603 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -101.727736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.727736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.727736 (E_RNA) where: Base-Base interactions energy: -33.446 where: short stacking energy: -33.446 Base-Backbone interact. energy: -0.146 local terms energy: -68.135690 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -396.422422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.422422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.422422 (E_RNA) where: Base-Base interactions energy: -269.227 where: short stacking energy: -118.911 Base-Backbone interact. energy: -0.966 local terms energy: -126.229295 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -20.007 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -393.259505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.259505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.259505 (E_RNA) where: Base-Base interactions energy: -260.654 where: short stacking energy: -109.116 Base-Backbone interact. energy: -0.002 local terms energy: -132.603816 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -21.455 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: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -349.042940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.042940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.042940 (E_RNA) where: Base-Base interactions energy: -237.738 where: short stacking energy: -95.781 Base-Backbone interact. energy: -0.108 local terms energy: -111.196605 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -350.723923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.723923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.723923 (E_RNA) where: Base-Base interactions energy: -234.818 where: short stacking energy: -95.051 Base-Backbone interact. energy: -0.087 local terms energy: -115.819505 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -30.103 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: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -324.373302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.373302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.373302 (E_RNA) where: Base-Base interactions energy: -222.464 where: short stacking energy: -96.666 Base-Backbone interact. energy: -0.293 local terms energy: -101.616284 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -280.366056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.366056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.366056 (E_RNA) where: Base-Base interactions energy: -172.742 where: short stacking energy: -80.532 Base-Backbone interact. energy: -0.364 local terms energy: -107.260161 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -267.997969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.997969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.997969 (E_RNA) where: Base-Base interactions energy: -180.805 where: short stacking energy: -68.107 Base-Backbone interact. energy: -0.076 local terms energy: -87.116838 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -135.701383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.701383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.701383 (E_RNA) where: Base-Base interactions energy: -66.451 where: short stacking energy: -37.420 Base-Backbone interact. energy: 0.009 local terms energy: -69.259954 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -124.013099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.013099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.013099 (E_RNA) where: Base-Base interactions energy: -40.165 where: short stacking energy: -40.165 Base-Backbone interact. energy: -0.355 local terms energy: -83.492915 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -107.514484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.514484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.514484 (E_RNA) where: Base-Base interactions energy: -28.647 where: short stacking energy: -24.831 Base-Backbone interact. energy: -0.634 local terms energy: -78.233905 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -391.594649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.594649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.594649 (E_RNA) where: Base-Base interactions energy: -260.315 where: short stacking energy: -118.456 Base-Backbone interact. energy: -0.002 local terms energy: -131.277688 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -38.246 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: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -360.156307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.156307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.156307 (E_RNA) where: Base-Base interactions energy: -237.527 where: short stacking energy: -102.110 Base-Backbone interact. energy: -0.530 local terms energy: -122.099413 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -373.539180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.539180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.539180 (E_RNA) where: Base-Base interactions energy: -246.638 where: short stacking energy: -105.549 Base-Backbone interact. energy: -0.819 local terms energy: -126.082739 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -329.625843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.625843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.625843 (E_RNA) where: Base-Base interactions energy: -218.100 where: short stacking energy: -89.741 Base-Backbone interact. energy: -0.186 local terms energy: -111.339681 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -326.544029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.544029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.544029 (E_RNA) where: Base-Base interactions energy: -219.123 where: short stacking energy: -90.039 Base-Backbone interact. energy: 0.084 local terms energy: -107.505032 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -26.040 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: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -263.588305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.588305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.588305 (E_RNA) where: Base-Base interactions energy: -171.187 where: short stacking energy: -72.432 Base-Backbone interact. energy: -0.134 local terms energy: -92.267011 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -256.831564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.831564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.831564 (E_RNA) where: Base-Base interactions energy: -165.952 where: short stacking energy: -66.023 Base-Backbone interact. energy: 0.200 local terms energy: -91.079746 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -11.379 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: 111 Temperature: 1.250000 Total energy: -128.517403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.517403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.517403 (E_RNA) where: Base-Base interactions energy: -54.027 where: short stacking energy: -50.954 Base-Backbone interact. energy: 0.764 local terms energy: -75.254259 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -127.294878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.294878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.294878 (E_RNA) where: Base-Base interactions energy: -59.869 where: short stacking energy: -40.123 Base-Backbone interact. energy: -0.255 local terms energy: -67.170058 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -16.402 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: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -113.478767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.478767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.478767 (E_RNA) where: Base-Base interactions energy: -54.451 where: short stacking energy: -39.338 Base-Backbone interact. energy: -0.403 local terms energy: -58.625297 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -5.633 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -398.903014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.903014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.903014 (E_RNA) where: Base-Base interactions energy: -263.429 where: short stacking energy: -121.600 Base-Backbone interact. energy: -0.740 local terms energy: -134.733493 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -352.840812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.840812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.840812 (E_RNA) where: Base-Base interactions energy: -239.038 where: short stacking energy: -97.268 Base-Backbone interact. energy: -0.030 local terms energy: -113.773322 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -390.007134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.007134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.007134 (E_RNA) where: Base-Base interactions energy: -272.818 where: short stacking energy: -117.830 Base-Backbone interact. energy: -0.835 local terms energy: -116.353760 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -35.739 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -352.520960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.520960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.520960 (E_RNA) where: Base-Base interactions energy: -239.871 where: short stacking energy: -103.837 Base-Backbone interact. energy: -0.042 local terms energy: -112.608777 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -16.137 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: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -325.268607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.268607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.268607 (E_RNA) where: Base-Base interactions energy: -221.467 where: short stacking energy: -93.253 Base-Backbone interact. energy: -0.120 local terms energy: -103.681634 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -291.498256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.498256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.498256 (E_RNA) where: Base-Base interactions energy: -198.633 where: short stacking energy: -93.504 Base-Backbone interact. energy: -0.386 local terms energy: -92.479017 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -25.759 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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -260.298244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.298244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.298244 (E_RNA) where: Base-Base interactions energy: -157.643 where: short stacking energy: -77.638 Base-Backbone interact. energy: -0.277 local terms energy: -102.378349 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -129.099568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.099568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.099568 (E_RNA) where: Base-Base interactions energy: -40.084 where: short stacking energy: -39.486 Base-Backbone interact. energy: -0.151 local terms energy: -88.864799 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -6.331 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: 112 Temperature: 1.300000 Total energy: -113.739670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.739670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.739670 (E_RNA) where: Base-Base interactions energy: -44.740 where: short stacking energy: -31.575 Base-Backbone interact. energy: -0.269 local terms energy: -68.730856 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: 2.514 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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -126.390801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.390801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.390801 (E_RNA) where: Base-Base interactions energy: -49.975 where: short stacking energy: -47.757 Base-Backbone interact. energy: -0.069 local terms energy: -76.346676 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -9.155 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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -398.548716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.548716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.548716 (E_RNA) where: Base-Base interactions energy: -261.944 where: short stacking energy: -114.591 Base-Backbone interact. energy: -1.609 local terms energy: -134.995851 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -357.177359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.177359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.177359 (E_RNA) where: Base-Base interactions energy: -244.189 where: short stacking energy: -101.694 Base-Backbone interact. energy: -0.141 local terms energy: -112.847366 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -17.477 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: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -381.092467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.092467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.092467 (E_RNA) where: Base-Base interactions energy: -258.138 where: short stacking energy: -114.053 Base-Backbone interact. energy: -0.129 local terms energy: -122.825122 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -34.172 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: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -338.936946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.936946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.936946 (E_RNA) where: Base-Base interactions energy: -239.955 where: short stacking energy: -101.830 Base-Backbone interact. energy: -1.098 local terms energy: -97.883308 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -305.525173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.525173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.525173 (E_RNA) where: Base-Base interactions energy: -204.030 where: short stacking energy: -81.828 Base-Backbone interact. energy: -0.127 local terms energy: -101.368219 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -309.180475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.180475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.180475 (E_RNA) where: Base-Base interactions energy: -207.877 where: short stacking energy: -85.903 Base-Backbone interact. energy: -0.075 local terms energy: -101.229135 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -235.899501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.899501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.899501 (E_RNA) where: Base-Base interactions energy: -142.077 where: short stacking energy: -58.694 Base-Backbone interact. energy: -0.438 local terms energy: -93.383785 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -158.623563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.623563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.623563 (E_RNA) where: Base-Base interactions energy: -88.446 where: short stacking energy: -62.838 Base-Backbone interact. energy: 2.582 local terms energy: -72.759886 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -107.400568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.400568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.400568 (E_RNA) where: Base-Base interactions energy: -38.206 where: short stacking energy: -33.692 Base-Backbone interact. energy: -0.143 local terms energy: -69.050918 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -5.108 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: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -108.284005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.284005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.284005 (E_RNA) where: Base-Base interactions energy: -41.368 where: short stacking energy: -30.855 Base-Backbone interact. energy: 0.614 local terms energy: -67.529504 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -358.551968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.551968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.551968 (E_RNA) where: Base-Base interactions energy: -240.164 where: short stacking energy: -99.084 Base-Backbone interact. energy: 0.053 local terms energy: -118.440904 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -382.120262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.120262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.120262 (E_RNA) where: Base-Base interactions energy: -259.000 where: short stacking energy: -117.685 Base-Backbone interact. energy: -0.603 local terms energy: -122.517725 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -341.457188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.457188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.457188 (E_RNA) where: Base-Base interactions energy: -232.183 where: short stacking energy: -98.178 Base-Backbone interact. energy: 0.924 local terms energy: -110.198600 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -367.492066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.492066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.492066 (E_RNA) where: Base-Base interactions energy: -249.961 where: short stacking energy: -118.075 Base-Backbone interact. energy: -0.190 local terms energy: -117.340810 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -323.101089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.101089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.101089 (E_RNA) where: Base-Base interactions energy: -216.037 where: short stacking energy: -89.966 Base-Backbone interact. energy: -0.755 local terms energy: -106.308813 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -307.652570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.652570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.652570 (E_RNA) where: Base-Base interactions energy: -212.890 where: short stacking energy: -106.159 Base-Backbone interact. energy: -0.236 local terms energy: -94.526675 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -11.406 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: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -263.602893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.602893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.602893 (E_RNA) where: Base-Base interactions energy: -168.214 where: short stacking energy: -77.715 Base-Backbone interact. energy: -0.152 local terms energy: -95.236586 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -116.372369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.372369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.372369 (E_RNA) where: Base-Base interactions energy: -50.528 where: short stacking energy: -42.119 Base-Backbone interact. energy: -0.451 local terms energy: -65.393139 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: 8.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -111.842647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.842647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.842647 (E_RNA) where: Base-Base interactions energy: -52.805 where: short stacking energy: -30.018 Base-Backbone interact. energy: 0.046 local terms energy: -59.083959 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -10.364 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: 4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -103.874654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.874654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.874654 (E_RNA) where: Base-Base interactions energy: -38.743 where: short stacking energy: -33.990 Base-Backbone interact. energy: 0.814 local terms energy: -65.945794 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -8.083 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: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -366.807483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.807483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.807483 (E_RNA) where: Base-Base interactions energy: -254.625 where: short stacking energy: -100.932 Base-Backbone interact. energy: -0.219 local terms energy: -111.962966 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -30.642 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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -391.326341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.326341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.326341 (E_RNA) where: Base-Base interactions energy: -260.006 where: short stacking energy: -120.519 Base-Backbone interact. energy: -0.004 local terms energy: -131.315610 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -37.239 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: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -348.427503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.427503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.427503 (E_RNA) where: Base-Base interactions energy: -239.452 where: short stacking energy: -101.949 Base-Backbone interact. energy: -0.201 local terms energy: -108.774035 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -15.422 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: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -362.622908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.622908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.622908 (E_RNA) where: Base-Base interactions energy: -248.403 where: short stacking energy: -110.101 Base-Backbone interact. energy: -0.658 local terms energy: -113.562558 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -326.133661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.133661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.133661 (E_RNA) where: Base-Base interactions energy: -209.820 where: short stacking energy: -90.341 Base-Backbone interact. energy: -0.846 local terms energy: -115.467591 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -30.925 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: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -323.830175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.830175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.830175 (E_RNA) where: Base-Base interactions energy: -219.684 where: short stacking energy: -95.542 Base-Backbone interact. energy: -0.003 local terms energy: -104.142708 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -280.443166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.443166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.443166 (E_RNA) where: Base-Base interactions energy: -178.118 where: short stacking energy: -82.609 Base-Backbone interact. energy: -0.461 local terms energy: -101.864042 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -130.533132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.533132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.533132 (E_RNA) where: Base-Base interactions energy: -56.530 where: short stacking energy: -40.005 Base-Backbone interact. energy: -0.309 local terms energy: -73.694347 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -126.086928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.086928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.086928 (E_RNA) where: Base-Base interactions energy: -50.723 where: short stacking energy: -49.357 Base-Backbone interact. energy: -0.899 local terms energy: -74.465067 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -109.313142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.313142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.313142 (E_RNA) where: Base-Base interactions energy: -38.474 where: short stacking energy: -33.954 Base-Backbone interact. energy: -0.323 local terms energy: -70.516277 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: 2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -386.822798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.822798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.822798 (E_RNA) where: Base-Base interactions energy: -266.423 where: short stacking energy: -120.625 Base-Backbone interact. energy: -0.001 local terms energy: -120.398795 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -38.135 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: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -354.434655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.434655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.434655 (E_RNA) where: Base-Base interactions energy: -235.600 where: short stacking energy: -95.209 Base-Backbone interact. energy: -0.274 local terms energy: -118.560882 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -32.526 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -375.091505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.091505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.091505 (E_RNA) where: Base-Base interactions energy: -257.589 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.062 local terms energy: -117.441061 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -343.956130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.956130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.956130 (E_RNA) where: Base-Base interactions energy: -240.204 where: short stacking energy: -96.091 Base-Backbone interact. energy: -0.217 local terms energy: -103.535898 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -344.313467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.313467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.313467 (E_RNA) where: Base-Base interactions energy: -236.342 where: short stacking energy: -99.657 Base-Backbone interact. energy: -0.001 local terms energy: -107.970248 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -305.745914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.745914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.745914 (E_RNA) where: Base-Base interactions energy: -197.640 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.043 local terms energy: -108.062869 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -257.803838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.803838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.803838 (E_RNA) where: Base-Base interactions energy: -168.098 where: short stacking energy: -72.088 Base-Backbone interact. energy: 0.339 local terms energy: -90.044972 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -14.960 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: 116 Temperature: 1.250000 Total energy: -118.563212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.563212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.563212 (E_RNA) where: Base-Base interactions energy: -53.573 where: short stacking energy: -43.538 Base-Backbone interact. energy: -0.986 local terms energy: -64.004625 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -128.379971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.379971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.379971 (E_RNA) where: Base-Base interactions energy: -46.566 where: short stacking energy: -32.434 Base-Backbone interact. energy: 0.933 local terms energy: -82.746775 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -124.666128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.666128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.666128 (E_RNA) where: Base-Base interactions energy: -40.944 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.257 local terms energy: -83.465240 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -390.116075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.116075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.116075 (E_RNA) where: Base-Base interactions energy: -261.322 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.387 local terms energy: -128.406299 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -379.374836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.374836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.374836 (E_RNA) where: Base-Base interactions energy: -257.365 where: short stacking energy: -114.024 Base-Backbone interact. energy: -0.456 local terms energy: -121.554012 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -353.596530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.596530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.596530 (E_RNA) where: Base-Base interactions energy: -231.723 where: short stacking energy: -94.067 Base-Backbone interact. energy: -0.071 local terms energy: -121.802927 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -32.543 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: 117 Temperature: 1.050000 Total energy: -340.136918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.136918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.136918 (E_RNA) where: Base-Base interactions energy: -233.584 where: short stacking energy: -92.559 Base-Backbone interact. energy: 0.163 local terms energy: -106.715446 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -27.701 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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -341.885236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.885236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.885236 (E_RNA) where: Base-Base interactions energy: -228.705 where: short stacking energy: -98.944 Base-Backbone interact. energy: -0.071 local terms energy: -113.108802 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -275.703140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.703140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.703140 (E_RNA) where: Base-Base interactions energy: -174.525 where: short stacking energy: -74.455 Base-Backbone interact. energy: -0.407 local terms energy: -100.771639 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -13.273 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: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -306.222797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.222797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.222797 (E_RNA) where: Base-Base interactions energy: -207.623 where: short stacking energy: -83.540 Base-Backbone interact. energy: -0.163 local terms energy: -98.436151 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -124.445968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.445968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.445968 (E_RNA) where: Base-Base interactions energy: -45.417 where: short stacking energy: -35.668 Base-Backbone interact. energy: -0.332 local terms energy: -78.696338 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -4.288 tors. eta vs tors. theta energy: -8.085 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: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -105.615943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.615943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.615943 (E_RNA) where: Base-Base interactions energy: -37.882 where: short stacking energy: -36.852 Base-Backbone interact. energy: 0.341 local terms energy: -68.075433 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -7.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -104.279578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.279578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.279578 (E_RNA) where: Base-Base interactions energy: -35.328 where: short stacking energy: -31.244 Base-Backbone interact. energy: 1.324 local terms energy: -70.275075 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: 7.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -390.194583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.194583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.194583 (E_RNA) where: Base-Base interactions energy: -260.029 where: short stacking energy: -108.001 Base-Backbone interact. energy: -0.001 local terms energy: -130.164715 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -34.628 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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -380.068096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.068096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.068096 (E_RNA) where: Base-Base interactions energy: -260.381 where: short stacking energy: -118.369 Base-Backbone interact. energy: 1.640 local terms energy: -121.326763 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -37.987 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: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -346.538131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.538131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.538131 (E_RNA) where: Base-Base interactions energy: -246.956 where: short stacking energy: -103.596 Base-Backbone interact. energy: -0.287 local terms energy: -99.295889 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -324.746050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.746050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.746050 (E_RNA) where: Base-Base interactions energy: -211.141 where: short stacking energy: -99.336 Base-Backbone interact. energy: -0.345 local terms energy: -113.260264 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -346.922457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.922457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.922457 (E_RNA) where: Base-Base interactions energy: -233.588 where: short stacking energy: -103.669 Base-Backbone interact. energy: -0.095 local terms energy: -113.239624 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -292.514407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.514407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.514407 (E_RNA) where: Base-Base interactions energy: -188.885 where: short stacking energy: -82.554 Base-Backbone interact. energy: -0.266 local terms energy: -103.363699 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -25.123 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: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -287.819374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.819374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.819374 (E_RNA) where: Base-Base interactions energy: -185.999 where: short stacking energy: -77.468 Base-Backbone interact. energy: -0.409 local terms energy: -101.411706 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -20.344 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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -123.904677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.904677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.904677 (E_RNA) where: Base-Base interactions energy: -48.285 where: short stacking energy: -44.250 Base-Backbone interact. energy: -0.204 local terms energy: -75.414834 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -10.276 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: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -110.552826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.552826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.552826 (E_RNA) where: Base-Base interactions energy: -37.270 where: short stacking energy: -36.061 Base-Backbone interact. energy: 2.230 local terms energy: -75.512016 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -4.442 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: 118 Temperature: 1.350000 Total energy: -110.395984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.395984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.395984 (E_RNA) where: Base-Base interactions energy: -32.697 where: short stacking energy: -31.836 Base-Backbone interact. energy: 1.677 local terms energy: -79.375962 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -388.208916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.208916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.208916 (E_RNA) where: Base-Base interactions energy: -268.018 where: short stacking energy: -126.091 Base-Backbone interact. energy: -0.179 local terms energy: -120.012396 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -385.398164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.398164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.398164 (E_RNA) where: Base-Base interactions energy: -261.944 where: short stacking energy: -114.767 Base-Backbone interact. energy: -0.615 local terms energy: -122.839209 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -18.814 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: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -359.397493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.397493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.397493 (E_RNA) where: Base-Base interactions energy: -254.409 where: short stacking energy: -98.819 Base-Backbone interact. energy: -0.050 local terms energy: -104.939021 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -345.673876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.673876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.673876 (E_RNA) where: Base-Base interactions energy: -243.880 where: short stacking energy: -102.280 Base-Backbone interact. energy: 0.459 local terms energy: -102.253232 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -330.384273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.384273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.384273 (E_RNA) where: Base-Base interactions energy: -217.320 where: short stacking energy: -86.951 Base-Backbone interact. energy: -0.441 local terms energy: -112.622859 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -292.840672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.840672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.840672 (E_RNA) where: Base-Base interactions energy: -184.493 where: short stacking energy: -89.516 Base-Backbone interact. energy: 0.092 local terms energy: -108.439505 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -18.409 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: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -297.682243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.682243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.682243 (E_RNA) where: Base-Base interactions energy: -195.658 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.271 local terms energy: -101.753136 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -14.814 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: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -112.755109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.755109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.755109 (E_RNA) where: Base-Base interactions energy: -39.821 where: short stacking energy: -37.167 Base-Backbone interact. energy: 4.238 local terms energy: -77.172096 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -109.885190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.885190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.885190 (E_RNA) where: Base-Base interactions energy: -38.980 where: short stacking energy: -33.135 Base-Backbone interact. energy: -0.717 local terms energy: -70.187697 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -120.518318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.518318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.518318 (E_RNA) where: Base-Base interactions energy: -44.370 where: short stacking energy: -44.370 Base-Backbone interact. energy: -0.124 local terms energy: -76.025251 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -13.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -399.569042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.569042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.569042 (E_RNA) where: Base-Base interactions energy: -274.738 where: short stacking energy: -123.368 Base-Backbone interact. energy: -0.831 local terms energy: -124.000161 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -391.089858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.089858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.089858 (E_RNA) where: Base-Base interactions energy: -269.277 where: short stacking energy: -125.411 Base-Backbone interact. energy: 1.498 local terms energy: -123.311251 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -357.073615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.073615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.073615 (E_RNA) where: Base-Base interactions energy: -238.813 where: short stacking energy: -94.959 Base-Backbone interact. energy: -0.111 local terms energy: -118.149851 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -30.813 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: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -344.318113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.318113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.318113 (E_RNA) where: Base-Base interactions energy: -232.307 where: short stacking energy: -92.455 Base-Backbone interact. energy: -0.094 local terms energy: -111.916708 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -299.283616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.283616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.283616 (E_RNA) where: Base-Base interactions energy: -201.410 where: short stacking energy: -82.698 Base-Backbone interact. energy: -0.375 local terms energy: -97.499202 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -22.744 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: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -262.815260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.815260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.815260 (E_RNA) where: Base-Base interactions energy: -157.575 where: short stacking energy: -77.097 Base-Backbone interact. energy: -0.762 local terms energy: -104.477722 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -21.852 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: 120 Temperature: 1.200000 Total energy: -278.308582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.308582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.308582 (E_RNA) where: Base-Base interactions energy: -199.533 where: short stacking energy: -78.528 Base-Backbone interact. energy: -0.275 local terms energy: -78.499870 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -162.596356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.596356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.596356 (E_RNA) where: Base-Base interactions energy: -89.135 where: short stacking energy: -46.172 Base-Backbone interact. energy: -0.340 local terms energy: -73.121263 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -7.009 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: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -122.887587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.887587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.887587 (E_RNA) where: Base-Base interactions energy: -48.787 where: short stacking energy: -40.314 Base-Backbone interact. energy: 0.155 local terms energy: -74.255681 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -4.968 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: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -100.732168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.732168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.732168 (E_RNA) where: Base-Base interactions energy: -38.150 where: short stacking energy: -33.368 Base-Backbone interact. energy: 1.110 local terms energy: -63.692606 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -401.169510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.169510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.169510 (E_RNA) where: Base-Base interactions energy: -271.175 where: short stacking energy: -117.879 Base-Backbone interact. energy: -0.409 local terms energy: -129.585633 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -391.238224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.238224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.238224 (E_RNA) where: Base-Base interactions energy: -266.683 where: short stacking energy: -120.873 Base-Backbone interact. energy: -0.068 local terms energy: -124.487097 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -34.089 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: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -347.465362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.465362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.465362 (E_RNA) where: Base-Base interactions energy: -229.440 where: short stacking energy: -103.242 Base-Backbone interact. energy: -1.898 local terms energy: -116.127185 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -328.977471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.977471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.977471 (E_RNA) where: Base-Base interactions energy: -226.243 where: short stacking energy: -95.583 Base-Backbone interact. energy: -0.238 local terms energy: -102.496048 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -304.134104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.134104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.134104 (E_RNA) where: Base-Base interactions energy: -198.652 where: short stacking energy: -87.258 Base-Backbone interact. energy: -0.212 local terms energy: -105.270351 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -265.918570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.918570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.918570 (E_RNA) where: Base-Base interactions energy: -173.999 where: short stacking energy: -89.714 Base-Backbone interact. energy: -0.193 local terms energy: -91.726923 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -241.326074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.326074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.326074 (E_RNA) where: Base-Base interactions energy: -152.110 where: short stacking energy: -74.630 Base-Backbone interact. energy: -0.035 local terms energy: -89.181194 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -113.506365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.506365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.506365 (E_RNA) where: Base-Base interactions energy: -41.756 where: short stacking energy: -31.670 Base-Backbone interact. energy: -0.384 local terms energy: -71.366833 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: 1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -149.802061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.802061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.802061 (E_RNA) where: Base-Base interactions energy: -73.754 where: short stacking energy: -42.669 Base-Backbone interact. energy: -0.263 local terms energy: -75.785089 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -5.533 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: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -126.370537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.370537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.370537 (E_RNA) where: Base-Base interactions energy: -51.430 where: short stacking energy: -50.315 Base-Backbone interact. energy: 0.021 local terms energy: -74.962122 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -7.622 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: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -393.866901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.866901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.866901 (E_RNA) where: Base-Base interactions energy: -259.403 where: short stacking energy: -124.557 Base-Backbone interact. energy: -0.255 local terms energy: -134.209094 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.849 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -394.018365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.018365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.018365 (E_RNA) where: Base-Base interactions energy: -267.641 where: short stacking energy: -126.972 Base-Backbone interact. energy: -0.339 local terms energy: -126.038334 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -356.639553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.639553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.639553 (E_RNA) where: Base-Base interactions energy: -236.926 where: short stacking energy: -96.937 Base-Backbone interact. energy: -0.246 local terms energy: -119.467706 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -335.954451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.954451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.954451 (E_RNA) where: Base-Base interactions energy: -223.342 where: short stacking energy: -98.710 Base-Backbone interact. energy: 0.288 local terms energy: -112.900294 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -31.669 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: 122 Temperature: 1.100000 Total energy: -316.018019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.018019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.018019 (E_RNA) where: Base-Base interactions energy: -205.612 where: short stacking energy: -100.382 Base-Backbone interact. energy: -0.464 local terms energy: -109.941356 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -28.272 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: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -260.069574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.069574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.069574 (E_RNA) where: Base-Base interactions energy: -164.447 where: short stacking energy: -64.598 Base-Backbone interact. energy: -0.493 local terms energy: -95.129868 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -237.303423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.303423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.303423 (E_RNA) where: Base-Base interactions energy: -147.250 where: short stacking energy: -68.190 Base-Backbone interact. energy: 0.124 local terms energy: -90.177421 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -116.216837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.216837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.216837 (E_RNA) where: Base-Base interactions energy: -40.837 where: short stacking energy: -38.031 Base-Backbone interact. energy: -0.327 local terms energy: -75.053376 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -110.198917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.198917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.198917 (E_RNA) where: Base-Base interactions energy: -36.313 where: short stacking energy: -28.735 Base-Backbone interact. energy: 2.077 local terms energy: -75.962406 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -5.276 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: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -116.326501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.326501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.326501 (E_RNA) where: Base-Base interactions energy: -51.368 where: short stacking energy: -33.251 Base-Backbone interact. energy: 1.047 local terms energy: -66.005671 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -393.335327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.335327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.335327 (E_RNA) where: Base-Base interactions energy: -268.101 where: short stacking energy: -111.566 Base-Backbone interact. energy: -0.000 local terms energy: -125.233798 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -37.432 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: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -388.682178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.682178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.682178 (E_RNA) where: Base-Base interactions energy: -258.919 where: short stacking energy: -114.891 Base-Backbone interact. energy: -0.013 local terms energy: -129.749748 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -38.140 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: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -349.204862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.204862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.204862 (E_RNA) where: Base-Base interactions energy: -233.262 where: short stacking energy: -96.510 Base-Backbone interact. energy: -0.277 local terms energy: -115.666350 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -28.413 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -339.459907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.459907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.459907 (E_RNA) where: Base-Base interactions energy: -226.866 where: short stacking energy: -100.308 Base-Backbone interact. energy: -0.004 local terms energy: -112.590561 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -15.951 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: 123 Temperature: 1.100000 Total energy: -327.204803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.204803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.204803 (E_RNA) where: Base-Base interactions energy: -216.040 where: short stacking energy: -82.477 Base-Backbone interact. energy: -0.962 local terms energy: -110.202909 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -244.750783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.750783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.750783 (E_RNA) where: Base-Base interactions energy: -156.920 where: short stacking energy: -81.798 Base-Backbone interact. energy: -0.615 local terms energy: -87.215608 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -309.496466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.496466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.496466 (E_RNA) where: Base-Base interactions energy: -209.224 where: short stacking energy: -90.174 Base-Backbone interact. energy: -0.387 local terms energy: -99.884621 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -125.618162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.618162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.618162 (E_RNA) where: Base-Base interactions energy: -51.938 where: short stacking energy: -46.944 Base-Backbone interact. energy: 0.130 local terms energy: -73.809841 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -114.933020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.933020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.933020 (E_RNA) where: Base-Base interactions energy: -40.726 where: short stacking energy: -36.367 Base-Backbone interact. energy: -0.038 local terms energy: -74.168398 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -117.215814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.215814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.215814 (E_RNA) where: Base-Base interactions energy: -38.006 where: short stacking energy: -36.261 Base-Backbone interact. energy: 0.844 local terms energy: -80.053788 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -14.840 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -394.586070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.586070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.586070 (E_RNA) where: Base-Base interactions energy: -267.204 where: short stacking energy: -124.835 Base-Backbone interact. energy: -0.168 local terms energy: -127.214299 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -374.554954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.554954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.554954 (E_RNA) where: Base-Base interactions energy: -259.990 where: short stacking energy: -115.169 Base-Backbone interact. energy: 0.469 local terms energy: -115.033835 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -33.619 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -351.170157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.170157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.170157 (E_RNA) where: Base-Base interactions energy: -243.706 where: short stacking energy: -103.551 Base-Backbone interact. energy: -0.108 local terms energy: -107.355881 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -16.914 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: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -344.263797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.263797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.263797 (E_RNA) where: Base-Base interactions energy: -229.654 where: short stacking energy: -97.776 Base-Backbone interact. energy: -0.211 local terms energy: -114.399562 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -279.522345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.522345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.522345 (E_RNA) where: Base-Base interactions energy: -182.515 where: short stacking energy: -96.841 Base-Backbone interact. energy: -0.010 local terms energy: -96.997480 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -28.181 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: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -328.512478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.512478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.512478 (E_RNA) where: Base-Base interactions energy: -216.631 where: short stacking energy: -84.056 Base-Backbone interact. energy: -0.253 local terms energy: -111.629059 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -17.402 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: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -288.941031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.941031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.941031 (E_RNA) where: Base-Base interactions energy: -192.882 where: short stacking energy: -78.121 Base-Backbone interact. energy: -0.358 local terms energy: -95.700619 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -20.816 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -123.252595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.252595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.252595 (E_RNA) where: Base-Base interactions energy: -46.073 where: short stacking energy: -45.409 Base-Backbone interact. energy: -1.044 local terms energy: -76.134853 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -110.016741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.016741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.016741 (E_RNA) where: Base-Base interactions energy: -58.817 where: short stacking energy: -42.993 Base-Backbone interact. energy: 0.313 local terms energy: -51.511892 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -8.285 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -112.597724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.597724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.597724 (E_RNA) where: Base-Base interactions energy: -37.814 where: short stacking energy: -34.578 Base-Backbone interact. energy: -1.037 local terms energy: -73.746672 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -391.397879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.397879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.397879 (E_RNA) where: Base-Base interactions energy: -259.356 where: short stacking energy: -121.358 Base-Backbone interact. energy: -0.008 local terms energy: -132.034257 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -346.965990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.965990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.965990 (E_RNA) where: Base-Base interactions energy: -235.715 where: short stacking energy: -104.263 Base-Backbone interact. energy: -1.017 local terms energy: -110.234350 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -369.862209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.862209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.862209 (E_RNA) where: Base-Base interactions energy: -250.966 where: short stacking energy: -114.853 Base-Backbone interact. energy: -1.066 local terms energy: -117.829533 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -332.507943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.507943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.507943 (E_RNA) where: Base-Base interactions energy: -227.351 where: short stacking energy: -92.045 Base-Backbone interact. energy: -1.112 local terms energy: -104.044435 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -260.921702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.921702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.921702 (E_RNA) where: Base-Base interactions energy: -163.267 where: short stacking energy: -80.500 Base-Backbone interact. energy: -0.027 local terms energy: -97.627746 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -22.693 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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -325.369357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.369357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.369357 (E_RNA) where: Base-Base interactions energy: -213.751 where: short stacking energy: -83.614 Base-Backbone interact. energy: -0.080 local terms energy: -111.538068 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -272.938035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.938035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.938035 (E_RNA) where: Base-Base interactions energy: -176.890 where: short stacking energy: -75.077 Base-Backbone interact. energy: -0.565 local terms energy: -95.483839 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -20.740 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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -116.902803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.902803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.902803 (E_RNA) where: Base-Base interactions energy: -46.408 where: short stacking energy: -31.638 Base-Backbone interact. energy: -0.103 local terms energy: -70.391523 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -1.046 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -115.876969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.876969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.876969 (E_RNA) where: Base-Base interactions energy: -45.321 where: short stacking energy: -34.363 Base-Backbone interact. energy: 0.366 local terms energy: -70.922332 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -108.149305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.149305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.149305 (E_RNA) where: Base-Base interactions energy: -36.141 where: short stacking energy: -36.141 Base-Backbone interact. energy: 0.415 local terms energy: -72.423498 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -364.318407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.318407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.318407 (E_RNA) where: Base-Base interactions energy: -252.713 where: short stacking energy: -102.627 Base-Backbone interact. energy: -0.911 local terms energy: -110.694337 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -28.619 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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -380.131093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.131093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.131093 (E_RNA) where: Base-Base interactions energy: -255.642 where: short stacking energy: -111.328 Base-Backbone interact. energy: -0.635 local terms energy: -123.854162 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -375.800090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.800090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.800090 (E_RNA) where: Base-Base interactions energy: -260.655 where: short stacking energy: -118.365 Base-Backbone interact. energy: -0.454 local terms energy: -114.691878 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -333.553439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.553439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.553439 (E_RNA) where: Base-Base interactions energy: -216.783 where: short stacking energy: -85.745 Base-Backbone interact. energy: -0.266 local terms energy: -116.504281 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -301.554500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.554500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.554500 (E_RNA) where: Base-Base interactions energy: -191.728 where: short stacking energy: -88.632 Base-Backbone interact. energy: -0.486 local terms energy: -109.340244 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -266.032667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.032667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.032667 (E_RNA) where: Base-Base interactions energy: -162.567 where: short stacking energy: -82.359 Base-Backbone interact. energy: -0.085 local terms energy: -103.380516 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -272.176235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.176235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.176235 (E_RNA) where: Base-Base interactions energy: -178.377 where: short stacking energy: -75.714 Base-Backbone interact. energy: -0.227 local terms energy: -93.572954 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -19.581 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: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -125.000432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.000432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.000432 (E_RNA) where: Base-Base interactions energy: -51.697 where: short stacking energy: -34.224 Base-Backbone interact. energy: -0.058 local terms energy: -73.245844 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -114.035369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.035369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.035369 (E_RNA) where: Base-Base interactions energy: -36.598 where: short stacking energy: -34.908 Base-Backbone interact. energy: 2.982 local terms energy: -80.419828 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -97.177889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.177889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.177889 (E_RNA) where: Base-Base interactions energy: -28.889 where: short stacking energy: -27.321 Base-Backbone interact. energy: -0.826 local terms energy: -67.462116 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: 1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -365.784772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.784772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.784772 (E_RNA) where: Base-Base interactions energy: -250.898 where: short stacking energy: -101.194 Base-Backbone interact. energy: -0.288 local terms energy: -114.598338 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -29.527 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: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -389.283002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.283002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.283002 (E_RNA) where: Base-Base interactions energy: -258.117 where: short stacking energy: -122.620 Base-Backbone interact. energy: -0.071 local terms energy: -131.095183 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -40.038 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: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -375.718654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.718654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.718654 (E_RNA) where: Base-Base interactions energy: -247.510 where: short stacking energy: -112.290 Base-Backbone interact. energy: -0.172 local terms energy: -128.036959 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -15.488 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -345.102804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.102804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.102804 (E_RNA) where: Base-Base interactions energy: -238.078 where: short stacking energy: -96.861 Base-Backbone interact. energy: 0.447 local terms energy: -107.471419 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -13.485 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: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -308.212201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.212201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.212201 (E_RNA) where: Base-Base interactions energy: -200.991 where: short stacking energy: -85.491 Base-Backbone interact. energy: 1.032 local terms energy: -108.252675 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -268.767769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.767769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.767769 (E_RNA) where: Base-Base interactions energy: -164.673 where: short stacking energy: -77.902 Base-Backbone interact. energy: -0.801 local terms energy: -103.293681 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -238.971785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.971785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.971785 (E_RNA) where: Base-Base interactions energy: -150.717 where: short stacking energy: -71.586 Base-Backbone interact. energy: 0.843 local terms energy: -89.097738 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -15.814 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: 127 Temperature: 1.250000 Total energy: -128.253034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.253034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.253034 (E_RNA) where: Base-Base interactions energy: -47.787 where: short stacking energy: -41.998 Base-Backbone interact. energy: -0.063 local terms energy: -80.402495 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -109.327184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.327184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.327184 (E_RNA) where: Base-Base interactions energy: -33.720 where: short stacking energy: -30.308 Base-Backbone interact. energy: -0.318 local terms energy: -75.289075 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -1.527 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: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -100.214205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.214205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.214205 (E_RNA) where: Base-Base interactions energy: -37.066 where: short stacking energy: -23.833 Base-Backbone interact. energy: -1.497 local terms energy: -61.651301 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: 0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -398.259971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.259971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.259971 (E_RNA) where: Base-Base interactions energy: -264.754 where: short stacking energy: -125.722 Base-Backbone interact. energy: -0.499 local terms energy: -133.006710 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -39.165 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: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -365.072393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.072393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.072393 (E_RNA) where: Base-Base interactions energy: -249.681 where: short stacking energy: -105.383 Base-Backbone interact. energy: -0.574 local terms energy: -114.817262 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -372.590928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.590928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.590928 (E_RNA) where: Base-Base interactions energy: -265.105 where: short stacking energy: -113.034 Base-Backbone interact. energy: -0.335 local terms energy: -107.151115 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -36.902 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: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -363.170372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.170372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.170372 (E_RNA) where: Base-Base interactions energy: -259.193 where: short stacking energy: -106.666 Base-Backbone interact. energy: -0.003 local terms energy: -103.973587 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -291.774298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.774298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.774298 (E_RNA) where: Base-Base interactions energy: -190.261 where: short stacking energy: -94.694 Base-Backbone interact. energy: 0.523 local terms energy: -102.035600 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -27.571 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: 128 Temperature: 1.150000 Total energy: -295.014255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.014255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.014255 (E_RNA) where: Base-Base interactions energy: -197.718 where: short stacking energy: -76.460 Base-Backbone interact. energy: -0.328 local terms energy: -96.968579 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -21.905 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: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -267.758463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.758463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.758463 (E_RNA) where: Base-Base interactions energy: -180.282 where: short stacking energy: -68.758 Base-Backbone interact. energy: -0.430 local terms energy: -87.047075 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -10.152 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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -120.061823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.061823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.061823 (E_RNA) where: Base-Base interactions energy: -44.676 where: short stacking energy: -28.308 Base-Backbone interact. energy: -0.350 local terms energy: -75.036257 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -12.416 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: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -130.536037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.536037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.536037 (E_RNA) where: Base-Base interactions energy: -49.236 where: short stacking energy: -48.995 Base-Backbone interact. energy: 1.073 local terms energy: -82.372879 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -9.897 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: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -108.685176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.685176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.685176 (E_RNA) where: Base-Base interactions energy: -35.578 where: short stacking energy: -31.913 Base-Backbone interact. energy: -0.457 local terms energy: -72.649954 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: 0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -389.328470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.328470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.328470 (E_RNA) where: Base-Base interactions energy: -264.051 where: short stacking energy: -122.090 Base-Backbone interact. energy: -0.020 local terms energy: -125.257748 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -365.071202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.071202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.071202 (E_RNA) where: Base-Base interactions energy: -244.347 where: short stacking energy: -112.436 Base-Backbone interact. energy: 1.310 local terms energy: -122.034079 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -32.271 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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -381.518215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.518215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.518215 (E_RNA) where: Base-Base interactions energy: -260.122 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.055 local terms energy: -121.341319 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -32.106 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: 129 Temperature: 1.050000 Total energy: -346.363257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.363257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.363257 (E_RNA) where: Base-Base interactions energy: -234.247 where: short stacking energy: -93.823 Base-Backbone interact. energy: -0.045 local terms energy: -112.071411 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -27.505 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: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -279.011705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.011705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.011705 (E_RNA) where: Base-Base interactions energy: -182.729 where: short stacking energy: -75.712 Base-Backbone interact. energy: -0.331 local terms energy: -95.951946 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -269.982591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.982591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.982591 (E_RNA) where: Base-Base interactions energy: -173.654 where: short stacking energy: -78.151 Base-Backbone interact. energy: -0.966 local terms energy: -95.363263 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -299.247801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.247801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.247801 (E_RNA) where: Base-Base interactions energy: -191.519 where: short stacking energy: -88.029 Base-Backbone interact. energy: -0.189 local terms energy: -107.539658 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -128.150977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.150977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.150977 (E_RNA) where: Base-Base interactions energy: -51.966 where: short stacking energy: -40.675 Base-Backbone interact. energy: -0.214 local terms energy: -75.970505 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -102.734088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.734088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.734088 (E_RNA) where: Base-Base interactions energy: -34.291 where: short stacking energy: -34.098 Base-Backbone interact. energy: 0.186 local terms energy: -68.628880 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -2.577 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -112.040351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.040351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.040351 (E_RNA) where: Base-Base interactions energy: -38.038 where: short stacking energy: -36.346 Base-Backbone interact. energy: -0.150 local terms energy: -73.853162 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -1.409 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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -390.559519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.559519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.559519 (E_RNA) where: Base-Base interactions energy: -266.714 where: short stacking energy: -117.824 Base-Backbone interact. energy: -1.062 local terms energy: -122.783194 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -34.593 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: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -359.339002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.339002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.339002 (E_RNA) where: Base-Base interactions energy: -248.843 where: short stacking energy: -108.207 Base-Backbone interact. energy: -0.039 local terms energy: -110.457321 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -384.404311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.404311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.404311 (E_RNA) where: Base-Base interactions energy: -260.320 where: short stacking energy: -124.402 Base-Backbone interact. energy: -0.026 local terms energy: -124.058329 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -37.255 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: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -337.114806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.114806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.114806 (E_RNA) where: Base-Base interactions energy: -226.762 where: short stacking energy: -95.315 Base-Backbone interact. energy: -0.616 local terms energy: -109.737308 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -274.412075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.412075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.412075 (E_RNA) where: Base-Base interactions energy: -184.222 where: short stacking energy: -88.432 Base-Backbone interact. energy: -0.128 local terms energy: -90.062143 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -274.545167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.545167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.545167 (E_RNA) where: Base-Base interactions energy: -166.698 where: short stacking energy: -71.431 Base-Backbone interact. energy: -0.533 local terms energy: -107.313848 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -268.928371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.928371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.928371 (E_RNA) where: Base-Base interactions energy: -173.585 where: short stacking energy: -71.986 Base-Backbone interact. energy: -1.144 local terms energy: -94.199626 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -109.079348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.079348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.079348 (E_RNA) where: Base-Base interactions energy: -49.142 where: short stacking energy: -22.132 Base-Backbone interact. energy: -0.463 local terms energy: -59.474156 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -3.971 tors. eta vs tors. theta energy: 5.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -107.911844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.911844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.911844 (E_RNA) where: Base-Base interactions energy: -40.121 where: short stacking energy: -33.727 Base-Backbone interact. energy: -0.792 local terms energy: -66.998125 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -107.279614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.279614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.279614 (E_RNA) where: Base-Base interactions energy: -33.935 where: short stacking energy: -32.055 Base-Backbone interact. energy: 0.316 local terms energy: -73.660709 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -11.816 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: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -381.276267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.276267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.276267 (E_RNA) where: Base-Base interactions energy: -256.775 where: short stacking energy: -114.356 Base-Backbone interact. energy: -0.034 local terms energy: -124.467442 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -384.080447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.080447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.080447 (E_RNA) where: Base-Base interactions energy: -266.431 where: short stacking energy: -122.013 Base-Backbone interact. energy: -0.004 local terms energy: -117.646010 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -36.140 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: 131 Temperature: 1.000000 Total energy: -357.837627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.837627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.837627 (E_RNA) where: Base-Base interactions energy: -242.497 where: short stacking energy: -99.401 Base-Backbone interact. energy: -0.187 local terms energy: -115.152920 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -347.939591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.939591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.939591 (E_RNA) where: Base-Base interactions energy: -233.174 where: short stacking energy: -96.755 Base-Backbone interact. energy: -0.089 local terms energy: -114.676472 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -30.450 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: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -279.173406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.173406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.173406 (E_RNA) where: Base-Base interactions energy: -192.895 where: short stacking energy: -75.195 Base-Backbone interact. energy: -0.109 local terms energy: -86.169742 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -291.555772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.555772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.555772 (E_RNA) where: Base-Base interactions energy: -191.809 where: short stacking energy: -79.849 Base-Backbone interact. energy: -0.876 local terms energy: -98.870738 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -24.961 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: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -268.914277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.914277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.914277 (E_RNA) where: Base-Base interactions energy: -176.899 where: short stacking energy: -84.372 Base-Backbone interact. energy: -0.576 local terms energy: -91.439099 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -17.170 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: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -127.983225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.983225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.983225 (E_RNA) where: Base-Base interactions energy: -45.250 where: short stacking energy: -41.563 Base-Backbone interact. energy: -0.662 local terms energy: -82.071265 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -9.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -118.063309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.063309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.063309 (E_RNA) where: Base-Base interactions energy: -38.257 where: short stacking energy: -30.627 Base-Backbone interact. energy: -0.294 local terms energy: -79.513118 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: 1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -111.608038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.608038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.608038 (E_RNA) where: Base-Base interactions energy: -40.845 where: short stacking energy: -37.835 Base-Backbone interact. energy: -0.668 local terms energy: -70.095303 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -390.741676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.741676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.741676 (E_RNA) where: Base-Base interactions energy: -262.302 where: short stacking energy: -118.044 Base-Backbone interact. energy: -0.284 local terms energy: -128.156127 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -384.179788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.179788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.179788 (E_RNA) where: Base-Base interactions energy: -265.789 where: short stacking energy: -121.829 Base-Backbone interact. energy: -0.075 local terms energy: -118.315769 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -356.012172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.012172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.012172 (E_RNA) where: Base-Base interactions energy: -241.675 where: short stacking energy: -93.971 Base-Backbone interact. energy: 0.044 local terms energy: -114.381025 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -350.992977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.992977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.992977 (E_RNA) where: Base-Base interactions energy: -238.844 where: short stacking energy: -96.177 Base-Backbone interact. energy: -0.256 local terms energy: -111.892632 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -300.838010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.838010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.838010 (E_RNA) where: Base-Base interactions energy: -191.980 where: short stacking energy: -96.018 Base-Backbone interact. energy: -0.586 local terms energy: -108.272071 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -26.293 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: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -306.621210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.621210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.621210 (E_RNA) where: Base-Base interactions energy: -200.410 where: short stacking energy: -95.349 Base-Backbone interact. energy: -0.741 local terms energy: -105.469626 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -252.660516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.660516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.660516 (E_RNA) where: Base-Base interactions energy: -157.934 where: short stacking energy: -77.934 Base-Backbone interact. energy: -0.416 local terms energy: -94.310760 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -129.247903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.247903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.247903 (E_RNA) where: Base-Base interactions energy: -42.598 where: short stacking energy: -40.918 Base-Backbone interact. energy: -0.464 local terms energy: -86.185738 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -8.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -119.609929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.609929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.609929 (E_RNA) where: Base-Base interactions energy: -37.769 where: short stacking energy: -36.704 Base-Backbone interact. energy: -0.084 local terms energy: -81.756763 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -103.013552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.013552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.013552 (E_RNA) where: Base-Base interactions energy: -34.221 where: short stacking energy: -34.221 Base-Backbone interact. energy: -0.192 local terms energy: -68.600655 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -397.275816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.275816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.275816 (E_RNA) where: Base-Base interactions energy: -267.216 where: short stacking energy: -123.723 Base-Backbone interact. energy: -0.857 local terms energy: -129.202174 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -39.013 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: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -367.152897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.152897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.152897 (E_RNA) where: Base-Base interactions energy: -247.522 where: short stacking energy: -105.204 Base-Backbone interact. energy: -0.255 local terms energy: -119.375868 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -19.201 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: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -376.395557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.395557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.395557 (E_RNA) where: Base-Base interactions energy: -250.905 where: short stacking energy: -108.535 Base-Backbone interact. energy: -0.099 local terms energy: -125.391184 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -34.310 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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -344.190411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.190411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.190411 (E_RNA) where: Base-Base interactions energy: -226.912 where: short stacking energy: -92.218 Base-Backbone interact. energy: -0.056 local terms energy: -117.222206 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -301.560229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.560229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.560229 (E_RNA) where: Base-Base interactions energy: -206.321 where: short stacking energy: -85.752 Base-Backbone interact. energy: 1.056 local terms energy: -96.295465 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -281.788477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.788477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.788477 (E_RNA) where: Base-Base interactions energy: -184.686 where: short stacking energy: -73.569 Base-Backbone interact. energy: -0.294 local terms energy: -96.807627 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -290.978239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.978239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.978239 (E_RNA) where: Base-Base interactions energy: -190.568 where: short stacking energy: -80.895 Base-Backbone interact. energy: -0.073 local terms energy: -100.336404 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -19.973 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: 133 Temperature: 1.250000 Total energy: -124.972674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.972674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.972674 (E_RNA) where: Base-Base interactions energy: -48.343 where: short stacking energy: -36.922 Base-Backbone interact. energy: -0.825 local terms energy: -75.804211 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: 1.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -121.431263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.431263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.431263 (E_RNA) where: Base-Base interactions energy: -48.218 where: short stacking energy: -47.159 Base-Backbone interact. energy: -0.341 local terms energy: -72.871850 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -109.730756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.730756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.730756 (E_RNA) where: Base-Base interactions energy: -46.847 where: short stacking energy: -25.685 Base-Backbone interact. energy: -0.688 local terms energy: -62.195808 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: 2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -393.500080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.500080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.500080 (E_RNA) where: Base-Base interactions energy: -265.064 where: short stacking energy: -126.387 Base-Backbone interact. energy: -0.492 local terms energy: -127.944355 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -368.645408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.645408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.645408 (E_RNA) where: Base-Base interactions energy: -254.184 where: short stacking energy: -96.621 Base-Backbone interact. energy: -0.546 local terms energy: -113.915686 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -23.402 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: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -356.465235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.465235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.465235 (E_RNA) where: Base-Base interactions energy: -229.977 where: short stacking energy: -103.455 Base-Backbone interact. energy: -0.013 local terms energy: -126.475699 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -359.546422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.546422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.546422 (E_RNA) where: Base-Base interactions energy: -242.921 where: short stacking energy: -107.023 Base-Backbone interact. energy: -0.295 local terms energy: -116.330602 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -283.356162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.356162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.356162 (E_RNA) where: Base-Base interactions energy: -184.635 where: short stacking energy: -83.639 Base-Backbone interact. energy: 0.176 local terms energy: -98.896999 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -276.978805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.978805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.978805 (E_RNA) where: Base-Base interactions energy: -182.528 where: short stacking energy: -71.089 Base-Backbone interact. energy: -0.361 local terms energy: -94.090218 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -139.920949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.920949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.920949 (E_RNA) where: Base-Base interactions energy: -56.597 where: short stacking energy: -52.850 Base-Backbone interact. energy: -0.125 local terms energy: -83.199439 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -11.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -279.076473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.076473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.076473 (E_RNA) where: Base-Base interactions energy: -178.112 where: short stacking energy: -79.852 Base-Backbone interact. energy: -1.851 local terms energy: -99.113480 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -115.854591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.854591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.854591 (E_RNA) where: Base-Base interactions energy: -42.816 where: short stacking energy: -42.816 Base-Backbone interact. energy: -0.010 local terms energy: -73.027994 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -102.559893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.559893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.559893 (E_RNA) where: Base-Base interactions energy: -29.686 where: short stacking energy: -24.727 Base-Backbone interact. energy: -0.248 local terms energy: -72.625904 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -399.750679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.750679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.750679 (E_RNA) where: Base-Base interactions energy: -271.062 where: short stacking energy: -122.642 Base-Backbone interact. energy: -0.003 local terms energy: -128.685792 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -358.548154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.548154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.548154 (E_RNA) where: Base-Base interactions energy: -236.624 where: short stacking energy: -104.887 Base-Backbone interact. energy: -0.008 local terms energy: -121.916753 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -356.623372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.623372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.623372 (E_RNA) where: Base-Base interactions energy: -251.447 where: short stacking energy: -100.451 Base-Backbone interact. energy: -1.055 local terms energy: -104.121479 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -358.736580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.736580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.736580 (E_RNA) where: Base-Base interactions energy: -239.122 where: short stacking energy: -108.768 Base-Backbone interact. energy: -0.046 local terms energy: -119.568205 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -32.306 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: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -279.869616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.869616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.869616 (E_RNA) where: Base-Base interactions energy: -169.984 where: short stacking energy: -85.972 Base-Backbone interact. energy: 0.848 local terms energy: -110.733913 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -30.550 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: 135 Temperature: 1.150000 Total energy: -289.921267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.921267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.921267 (E_RNA) where: Base-Base interactions energy: -204.696 where: short stacking energy: -70.369 Base-Backbone interact. energy: 1.772 local terms energy: -86.996872 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -133.501310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.501310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.501310 (E_RNA) where: Base-Base interactions energy: -63.734 where: short stacking energy: -48.477 Base-Backbone interact. energy: 0.009 local terms energy: -69.775869 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -9.276 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: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -274.293234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.293234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.293234 (E_RNA) where: Base-Base interactions energy: -181.874 where: short stacking energy: -70.300 Base-Backbone interact. energy: -0.171 local terms energy: -92.248542 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -110.524359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.524359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.524359 (E_RNA) where: Base-Base interactions energy: -39.763 where: short stacking energy: -30.011 Base-Backbone interact. energy: 0.404 local terms energy: -71.165235 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -109.611350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.611350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.611350 (E_RNA) where: Base-Base interactions energy: -31.323 where: short stacking energy: -30.408 Base-Backbone interact. energy: -0.265 local terms energy: -78.023108 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -398.687221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.687221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.687221 (E_RNA) where: Base-Base interactions energy: -271.868 where: short stacking energy: -123.304 Base-Backbone interact. energy: 0.678 local terms energy: -127.497854 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -360.224487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.224487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.224487 (E_RNA) where: Base-Base interactions energy: -243.523 where: short stacking energy: -105.678 Base-Backbone interact. energy: -0.003 local terms energy: -116.697904 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -375.764933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.764933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.764933 (E_RNA) where: Base-Base interactions energy: -250.503 where: short stacking energy: -112.785 Base-Backbone interact. energy: -0.299 local terms energy: -124.963223 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -328.091909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.091909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.091909 (E_RNA) where: Base-Base interactions energy: -221.029 where: short stacking energy: -79.613 Base-Backbone interact. energy: -0.280 local terms energy: -106.782524 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -290.212326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.212326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.212326 (E_RNA) where: Base-Base interactions energy: -193.702 where: short stacking energy: -73.288 Base-Backbone interact. energy: -0.418 local terms energy: -96.092327 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -21.929 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: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -276.342363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.342363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.342363 (E_RNA) where: Base-Base interactions energy: -178.090 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.332 local terms energy: -97.919709 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -269.267385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.267385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.267385 (E_RNA) where: Base-Base interactions energy: -171.558 where: short stacking energy: -77.180 Base-Backbone interact. energy: -0.327 local terms energy: -97.382905 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -128.038821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.038821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.038821 (E_RNA) where: Base-Base interactions energy: -42.050 where: short stacking energy: -42.150 Base-Backbone interact. energy: 0.124 local terms energy: -86.112321 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -129.537682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.537682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.537682 (E_RNA) where: Base-Base interactions energy: -45.363 where: short stacking energy: -44.212 Base-Backbone interact. energy: -0.078 local terms energy: -84.097137 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -111.489270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.489270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.489270 (E_RNA) where: Base-Base interactions energy: -42.153 where: short stacking energy: -32.971 Base-Backbone interact. energy: -1.263 local terms energy: -68.072851 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: 3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -391.058739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.058739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.058739 (E_RNA) where: Base-Base interactions energy: -260.729 where: short stacking energy: -120.636 Base-Backbone interact. energy: -0.002 local terms energy: -130.327496 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -37.603 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: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -383.870517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.870517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.870517 (E_RNA) where: Base-Base interactions energy: -270.033 where: short stacking energy: -121.492 Base-Backbone interact. energy: -0.123 local terms energy: -113.714325 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -350.765229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.765229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.765229 (E_RNA) where: Base-Base interactions energy: -242.332 where: short stacking energy: -104.936 Base-Backbone interact. energy: -0.035 local terms energy: -108.398000 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -14.800 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -324.702085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.702085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.702085 (E_RNA) where: Base-Base interactions energy: -227.618 where: short stacking energy: -87.496 Base-Backbone interact. energy: -0.128 local terms energy: -96.955635 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -310.776480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.776480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.776480 (E_RNA) where: Base-Base interactions energy: -206.453 where: short stacking energy: -82.679 Base-Backbone interact. energy: -0.512 local terms energy: -103.811288 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -18.228 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: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -273.339095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.339095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.339095 (E_RNA) where: Base-Base interactions energy: -166.440 where: short stacking energy: -83.618 Base-Backbone interact. energy: -0.406 local terms energy: -106.493446 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -26.311 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: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -266.091988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.091988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.091988 (E_RNA) where: Base-Base interactions energy: -171.018 where: short stacking energy: -70.663 Base-Backbone interact. energy: -0.122 local terms energy: -94.951749 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -120.835035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.835035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.835035 (E_RNA) where: Base-Base interactions energy: -55.864 where: short stacking energy: -42.141 Base-Backbone interact. energy: -0.212 local terms energy: -64.758818 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -4.832 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: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -124.670736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.670736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.670736 (E_RNA) where: Base-Base interactions energy: -63.099 where: short stacking energy: -48.090 Base-Backbone interact. energy: -0.118 local terms energy: -61.454098 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -2.020 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: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -147.530272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.530272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.530272 (E_RNA) where: Base-Base interactions energy: -66.411 where: short stacking energy: -43.341 Base-Backbone interact. energy: -0.604 local terms energy: -80.515101 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -389.936250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.936250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.936250 (E_RNA) where: Base-Base interactions energy: -271.029 where: short stacking energy: -123.269 Base-Backbone interact. energy: 1.433 local terms energy: -120.340517 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -391.632704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.632704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.632704 (E_RNA) where: Base-Base interactions energy: -270.536 where: short stacking energy: -120.817 Base-Backbone interact. energy: -0.679 local terms energy: -120.417822 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -354.261459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.261459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.261459 (E_RNA) where: Base-Base interactions energy: -247.467 where: short stacking energy: -100.178 Base-Backbone interact. energy: 0.701 local terms energy: -107.494524 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -361.706823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.706823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.706823 (E_RNA) where: Base-Base interactions energy: -256.744 where: short stacking energy: -98.256 Base-Backbone interact. energy: -0.118 local terms energy: -104.844903 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -277.025812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.025812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.025812 (E_RNA) where: Base-Base interactions energy: -172.379 where: short stacking energy: -87.244 Base-Backbone interact. energy: -0.661 local terms energy: -103.985979 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -304.444561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.444561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.444561 (E_RNA) where: Base-Base interactions energy: -208.718 where: short stacking energy: -85.615 Base-Backbone interact. energy: -0.164 local terms energy: -95.562318 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -285.094615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.094615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.094615 (E_RNA) where: Base-Base interactions energy: -184.623 where: short stacking energy: -75.489 Base-Backbone interact. energy: -0.257 local terms energy: -100.213865 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -134.589390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.589390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.589390 (E_RNA) where: Base-Base interactions energy: -46.384 where: short stacking energy: -46.384 Base-Backbone interact. energy: -0.070 local terms energy: -88.135262 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -128.408403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.408403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.408403 (E_RNA) where: Base-Base interactions energy: -59.529 where: short stacking energy: -35.236 Base-Backbone interact. energy: 0.987 local terms energy: -69.865706 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -111.391255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.391255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.391255 (E_RNA) where: Base-Base interactions energy: -35.358 where: short stacking energy: -31.407 Base-Backbone interact. energy: -0.431 local terms energy: -75.602422 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -391.585604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.585604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.585604 (E_RNA) where: Base-Base interactions energy: -267.595 where: short stacking energy: -120.734 Base-Backbone interact. energy: -0.005 local terms energy: -123.985189 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -33.828 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: 139 Temperature: 0.950000 Total energy: -385.083044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.083044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.083044 (E_RNA) where: Base-Base interactions energy: -276.102 where: short stacking energy: -120.169 Base-Backbone interact. energy: -0.126 local terms energy: -108.855197 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -353.106646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.106646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.106646 (E_RNA) where: Base-Base interactions energy: -245.593 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.182 local terms energy: -107.330856 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -29.162 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -324.380195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.380195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.380195 (E_RNA) where: Base-Base interactions energy: -214.563 where: short stacking energy: -95.430 Base-Backbone interact. energy: -0.907 local terms energy: -108.910084 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -272.172073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.172073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.172073 (E_RNA) where: Base-Base interactions energy: -170.677 where: short stacking energy: -91.377 Base-Backbone interact. energy: -1.511 local terms energy: -99.984213 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -314.923193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.923193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.923193 (E_RNA) where: Base-Base interactions energy: -209.666 where: short stacking energy: -93.530 Base-Backbone interact. energy: -0.355 local terms energy: -104.901683 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -277.380494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.380494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.380494 (E_RNA) where: Base-Base interactions energy: -178.234 where: short stacking energy: -77.184 Base-Backbone interact. energy: 0.553 local terms energy: -99.700036 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -124.683583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.683583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.683583 (E_RNA) where: Base-Base interactions energy: -44.762 where: short stacking energy: -39.403 Base-Backbone interact. energy: 0.247 local terms energy: -80.168143 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -118.596504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.596504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.596504 (E_RNA) where: Base-Base interactions energy: -37.769 where: short stacking energy: -37.769 Base-Backbone interact. energy: -0.207 local terms energy: -80.620489 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -100.137822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.137822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.137822 (E_RNA) where: Base-Base interactions energy: -33.312 where: short stacking energy: -33.312 Base-Backbone interact. energy: -0.552 local terms energy: -66.273830 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -390.931186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.931186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.931186 (E_RNA) where: Base-Base interactions energy: -272.345 where: short stacking energy: -118.629 Base-Backbone interact. energy: -0.487 local terms energy: -118.099230 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -380.305177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.305177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.305177 (E_RNA) where: Base-Base interactions energy: -254.259 where: short stacking energy: -111.485 Base-Backbone interact. energy: -0.150 local terms energy: -125.896904 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -343.775137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.775137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.775137 (E_RNA) where: Base-Base interactions energy: -243.942 where: short stacking energy: -95.368 Base-Backbone interact. energy: -0.430 local terms energy: -99.403280 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -336.540564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.540564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.540564 (E_RNA) where: Base-Base interactions energy: -230.775 where: short stacking energy: -92.283 Base-Backbone interact. energy: -0.617 local terms energy: -105.149135 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -25.016 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: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -302.833285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.833285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.833285 (E_RNA) where: Base-Base interactions energy: -207.271 where: short stacking energy: -93.000 Base-Backbone interact. energy: -0.607 local terms energy: -94.955180 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -6.639 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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -257.092609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.092609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.092609 (E_RNA) where: Base-Base interactions energy: -156.961 where: short stacking energy: -74.071 Base-Backbone interact. energy: -0.330 local terms energy: -99.801122 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -26.059 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: 140 Temperature: 1.200000 Total energy: -252.562020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.562020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.562020 (E_RNA) where: Base-Base interactions energy: -167.692 where: short stacking energy: -77.850 Base-Backbone interact. energy: -0.686 local terms energy: -84.184174 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -12.108 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: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -123.500266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.500266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.500266 (E_RNA) where: Base-Base interactions energy: -51.130 where: short stacking energy: -44.937 Base-Backbone interact. energy: -0.351 local terms energy: -72.019048 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -114.047603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.047603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.047603 (E_RNA) where: Base-Base interactions energy: -42.581 where: short stacking energy: -39.557 Base-Backbone interact. energy: -0.211 local terms energy: -71.256155 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: 0.192 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: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -116.435956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.435956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.435956 (E_RNA) where: Base-Base interactions energy: -48.313 where: short stacking energy: -48.313 Base-Backbone interact. energy: -0.846 local terms energy: -67.277072 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -1.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -383.052768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.052768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.052768 (E_RNA) where: Base-Base interactions energy: -256.415 where: short stacking energy: -120.177 Base-Backbone interact. energy: -0.006 local terms energy: -126.631698 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -390.572453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.572453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.572453 (E_RNA) where: Base-Base interactions energy: -264.957 where: short stacking energy: -117.771 Base-Backbone interact. energy: 1.240 local terms energy: -126.855568 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -348.085444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.085444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.085444 (E_RNA) where: Base-Base interactions energy: -243.359 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.005 local terms energy: -104.721716 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -17.088 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -327.555082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.555082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.555082 (E_RNA) where: Base-Base interactions energy: -230.852 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.817 local terms energy: -95.886866 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -310.168504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.168504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.168504 (E_RNA) where: Base-Base interactions energy: -199.649 where: short stacking energy: -90.610 Base-Backbone interact. energy: -0.121 local terms energy: -110.398421 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -284.288251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.288251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.288251 (E_RNA) where: Base-Base interactions energy: -196.215 where: short stacking energy: -74.437 Base-Backbone interact. energy: 0.313 local terms energy: -88.386259 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -246.343144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.343144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.343144 (E_RNA) where: Base-Base interactions energy: -156.312 where: short stacking energy: -69.927 Base-Backbone interact. energy: -0.379 local terms energy: -89.652041 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -15.261 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: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -133.050252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.050252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.050252 (E_RNA) where: Base-Base interactions energy: -51.445 where: short stacking energy: -49.239 Base-Backbone interact. energy: -0.466 local terms energy: -81.139338 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -3.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -110.564948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.564948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.564948 (E_RNA) where: Base-Base interactions energy: -41.181 where: short stacking energy: -41.064 Base-Backbone interact. energy: -1.079 local terms energy: -68.304865 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -3.508 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: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -111.715394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.715394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.715394 (E_RNA) where: Base-Base interactions energy: -47.654 where: short stacking energy: -30.170 Base-Backbone interact. energy: -0.311 local terms energy: -63.750947 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -16.190 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: 142 Temperature: 0.900000 Total energy: -382.179397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.179397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.179397 (E_RNA) where: Base-Base interactions energy: -266.991 where: short stacking energy: -116.688 Base-Backbone interact. energy: -0.029 local terms energy: -115.159969 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -11.904 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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -392.047238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.047238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.047238 (E_RNA) where: Base-Base interactions energy: -261.007 where: short stacking energy: -113.468 Base-Backbone interact. energy: -0.262 local terms energy: -130.777972 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -352.615444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.615444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.615444 (E_RNA) where: Base-Base interactions energy: -231.149 where: short stacking energy: -92.110 Base-Backbone interact. energy: -1.525 local terms energy: -119.940941 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -17.833 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: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -330.802862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.802862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.802862 (E_RNA) where: Base-Base interactions energy: -231.397 where: short stacking energy: -90.778 Base-Backbone interact. energy: -0.491 local terms energy: -98.914610 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -292.977782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.977782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.977782 (E_RNA) where: Base-Base interactions energy: -199.989 where: short stacking energy: -84.217 Base-Backbone interact. energy: -0.122 local terms energy: -92.866619 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -305.073852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.073852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.073852 (E_RNA) where: Base-Base interactions energy: -201.675 where: short stacking energy: -84.933 Base-Backbone interact. energy: -0.088 local terms energy: -103.310850 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -24.829 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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -288.679569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.679569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.679569 (E_RNA) where: Base-Base interactions energy: -182.900 where: short stacking energy: -82.485 Base-Backbone interact. energy: 3.327 local terms energy: -109.107163 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -122.819764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.819764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.819764 (E_RNA) where: Base-Base interactions energy: -40.423 where: short stacking energy: -38.380 Base-Backbone interact. energy: -0.247 local terms energy: -82.150523 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -8.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -127.718735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.718735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.718735 (E_RNA) where: Base-Base interactions energy: -49.084 where: short stacking energy: -46.016 Base-Backbone interact. energy: -0.948 local terms energy: -77.687066 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -13.844 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: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -116.149922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.149922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.149922 (E_RNA) where: Base-Base interactions energy: -46.437 where: short stacking energy: -47.437 Base-Backbone interact. energy: 4.360 local terms energy: -74.072263 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -394.446082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.446082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.446082 (E_RNA) where: Base-Base interactions energy: -268.464 where: short stacking energy: -124.940 Base-Backbone interact. energy: -0.710 local terms energy: -125.272846 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -378.989342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.989342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.989342 (E_RNA) where: Base-Base interactions energy: -250.838 where: short stacking energy: -116.146 Base-Backbone interact. energy: -1.021 local terms energy: -127.130261 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -37.370 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: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -344.547479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.547479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.547479 (E_RNA) where: Base-Base interactions energy: -238.305 where: short stacking energy: -82.435 Base-Backbone interact. energy: -0.260 local terms energy: -105.983281 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -325.719396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.719396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.719396 (E_RNA) where: Base-Base interactions energy: -220.602 where: short stacking energy: -86.364 Base-Backbone interact. energy: -0.317 local terms energy: -104.800450 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -22.306 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: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -287.389163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.389163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.389163 (E_RNA) where: Base-Base interactions energy: -191.148 where: short stacking energy: -87.199 Base-Backbone interact. energy: -0.396 local terms energy: -95.845045 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -24.114 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: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -295.008798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.008798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.008798 (E_RNA) where: Base-Base interactions energy: -188.418 where: short stacking energy: -82.205 Base-Backbone interact. energy: -0.067 local terms energy: -106.524467 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -282.759369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.759369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.759369 (E_RNA) where: Base-Base interactions energy: -192.815 where: short stacking energy: -83.527 Base-Backbone interact. energy: 2.739 local terms energy: -92.683164 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -121.891645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.891645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.891645 (E_RNA) where: Base-Base interactions energy: -46.394 where: short stacking energy: -39.053 Base-Backbone interact. energy: 1.763 local terms energy: -77.261264 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -6.073 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: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -113.742289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.742289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.742289 (E_RNA) where: Base-Base interactions energy: -55.156 where: short stacking energy: -40.763 Base-Backbone interact. energy: -1.567 local terms energy: -57.019503 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: 1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -105.857732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.857732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.857732 (E_RNA) where: Base-Base interactions energy: -33.943 where: short stacking energy: -35.809 Base-Backbone interact. energy: 2.705 local terms energy: -74.619757 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -394.963378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.963378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.963378 (E_RNA) where: Base-Base interactions energy: -271.811 where: short stacking energy: -123.882 Base-Backbone interact. energy: -0.241 local terms energy: -122.911514 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -383.247676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.247676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.247676 (E_RNA) where: Base-Base interactions energy: -257.930 where: short stacking energy: -111.397 Base-Backbone interact. energy: -0.126 local terms energy: -125.191217 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -36.997 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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -342.191606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.191606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.191606 (E_RNA) where: Base-Base interactions energy: -234.456 where: short stacking energy: -93.526 Base-Backbone interact. energy: -0.644 local terms energy: -107.091988 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -337.799357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.799357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.799357 (E_RNA) where: Base-Base interactions energy: -230.411 where: short stacking energy: -100.854 Base-Backbone interact. energy: -0.799 local terms energy: -106.590066 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -307.396131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.396131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.396131 (E_RNA) where: Base-Base interactions energy: -205.324 where: short stacking energy: -88.148 Base-Backbone interact. energy: -0.523 local terms energy: -101.549412 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -264.711347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.711347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.711347 (E_RNA) where: Base-Base interactions energy: -169.358 where: short stacking energy: -72.883 Base-Backbone interact. energy: -0.600 local terms energy: -94.753593 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -24.917 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: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -280.095202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.095202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.095202 (E_RNA) where: Base-Base interactions energy: -188.434 where: short stacking energy: -74.818 Base-Backbone interact. energy: -0.019 local terms energy: -91.642307 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -130.047975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.047975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.047975 (E_RNA) where: Base-Base interactions energy: -56.827 where: short stacking energy: -39.095 Base-Backbone interact. energy: -0.198 local terms energy: -73.022453 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -3.355 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: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -119.020557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.020557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.020557 (E_RNA) where: Base-Base interactions energy: -45.976 where: short stacking energy: -28.993 Base-Backbone interact. energy: -0.076 local terms energy: -72.968641 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -105.024197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.024197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.024197 (E_RNA) where: Base-Base interactions energy: -37.558 where: short stacking energy: -32.401 Base-Backbone interact. energy: -0.593 local terms energy: -66.873086 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: 0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -392.234865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.234865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.234865 (E_RNA) where: Base-Base interactions energy: -268.025 where: short stacking energy: -117.633 Base-Backbone interact. energy: -0.393 local terms energy: -123.816533 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -391.164309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.164309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.164309 (E_RNA) where: Base-Base interactions energy: -272.832 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.324 local terms energy: -118.008367 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -18.557 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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -342.078340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.078340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.078340 (E_RNA) where: Base-Base interactions energy: -236.788 where: short stacking energy: -96.102 Base-Backbone interact. energy: 0.606 local terms energy: -105.895886 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -324.920625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.920625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.920625 (E_RNA) where: Base-Base interactions energy: -216.050 where: short stacking energy: -82.681 Base-Backbone interact. energy: -0.136 local terms energy: -108.735117 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -319.367821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.367821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.367821 (E_RNA) where: Base-Base interactions energy: -207.647 where: short stacking energy: -97.807 Base-Backbone interact. energy: -0.236 local terms energy: -111.484472 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -30.512 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: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -243.611818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.611818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.611818 (E_RNA) where: Base-Base interactions energy: -157.402 where: short stacking energy: -69.321 Base-Backbone interact. energy: -1.099 local terms energy: -85.111507 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -12.008 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: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -267.962165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.962165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.962165 (E_RNA) where: Base-Base interactions energy: -160.113 where: short stacking energy: -75.729 Base-Backbone interact. energy: -0.636 local terms energy: -107.213326 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -14.943 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: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -117.110592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.110592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.110592 (E_RNA) where: Base-Base interactions energy: -36.095 where: short stacking energy: -28.302 Base-Backbone interact. energy: -0.214 local terms energy: -80.801163 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -110.535380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.535380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.535380 (E_RNA) where: Base-Base interactions energy: -35.197 where: short stacking energy: -30.844 Base-Backbone interact. energy: -0.149 local terms energy: -75.188820 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -105.336464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.336464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.336464 (E_RNA) where: Base-Base interactions energy: -39.455 where: short stacking energy: -29.753 Base-Backbone interact. energy: -0.921 local terms energy: -64.960280 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -395.679102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.679102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.679102 (E_RNA) where: Base-Base interactions energy: -264.095 where: short stacking energy: -125.788 Base-Backbone interact. energy: -0.039 local terms energy: -131.545713 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -38.204 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: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -385.386005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.386005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.386005 (E_RNA) where: Base-Base interactions energy: -262.606 where: short stacking energy: -117.595 Base-Backbone interact. energy: -0.398 local terms energy: -122.382541 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -38.254 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: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -339.523899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.523899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.523899 (E_RNA) where: Base-Base interactions energy: -232.738 where: short stacking energy: -96.720 Base-Backbone interact. energy: -0.544 local terms energy: -106.242144 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -25.097 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: 146 Temperature: 1.050000 Total energy: -345.368609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.368609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.368609 (E_RNA) where: Base-Base interactions energy: -231.551 where: short stacking energy: -85.097 Base-Backbone interact. energy: -0.327 local terms energy: -113.490502 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -322.918981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.918981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.918981 (E_RNA) where: Base-Base interactions energy: -228.952 where: short stacking energy: -91.631 Base-Backbone interact. energy: -1.212 local terms energy: -92.754603 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -8.481 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -26.164 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: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -268.153888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.153888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.153888 (E_RNA) where: Base-Base interactions energy: -175.080 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.243 local terms energy: -92.830717 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -269.595341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.595341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.595341 (E_RNA) where: Base-Base interactions energy: -169.628 where: short stacking energy: -76.040 Base-Backbone interact. energy: -0.657 local terms energy: -99.310864 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -20.635 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -117.251119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.251119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.251119 (E_RNA) where: Base-Base interactions energy: -33.185 where: short stacking energy: -29.362 Base-Backbone interact. energy: -0.455 local terms energy: -83.611126 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -112.672901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.672901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.672901 (E_RNA) where: Base-Base interactions energy: -36.661 where: short stacking energy: -25.669 Base-Backbone interact. energy: -0.140 local terms energy: -75.872262 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -112.080393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.080393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.080393 (E_RNA) where: Base-Base interactions energy: -37.430 where: short stacking energy: -37.430 Base-Backbone interact. energy: -0.253 local terms energy: -74.397207 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -397.827622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.827622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.827622 (E_RNA) where: Base-Base interactions energy: -268.218 where: short stacking energy: -116.573 Base-Backbone interact. energy: -1.147 local terms energy: -128.461785 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -391.901180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.901180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.901180 (E_RNA) where: Base-Base interactions energy: -263.794 where: short stacking energy: -119.731 Base-Backbone interact. energy: -0.008 local terms energy: -128.099772 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -36.618 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: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -337.711618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.711618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.711618 (E_RNA) where: Base-Base interactions energy: -226.017 where: short stacking energy: -93.884 Base-Backbone interact. energy: -1.290 local terms energy: -110.405040 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -335.003722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.003722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.003722 (E_RNA) where: Base-Base interactions energy: -226.363 where: short stacking energy: -86.178 Base-Backbone interact. energy: 0.766 local terms energy: -109.406508 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -16.915 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: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -320.003812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.003812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.003812 (E_RNA) where: Base-Base interactions energy: -213.288 where: short stacking energy: -81.712 Base-Backbone interact. energy: -0.775 local terms energy: -105.940452 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -14.776 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: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -276.124148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.124148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.124148 (E_RNA) where: Base-Base interactions energy: -184.754 where: short stacking energy: -82.261 Base-Backbone interact. energy: -0.236 local terms energy: -91.133436 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -266.683518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.683518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.683518 (E_RNA) where: Base-Base interactions energy: -172.903 where: short stacking energy: -75.543 Base-Backbone interact. energy: -0.254 local terms energy: -93.526232 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -123.365515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.365515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.365515 (E_RNA) where: Base-Base interactions energy: -63.283 where: short stacking energy: -43.879 Base-Backbone interact. energy: -0.077 local terms energy: -60.006148 where: bonds (distance) C4'-P energy: -7.964 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: 0.067 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: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -111.749762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.749762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.749762 (E_RNA) where: Base-Base interactions energy: -38.511 where: short stacking energy: -36.368 Base-Backbone interact. energy: -0.351 local terms energy: -72.888169 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -3.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -102.229476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.229476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.229476 (E_RNA) where: Base-Base interactions energy: -34.973 where: short stacking energy: -34.973 Base-Backbone interact. energy: -0.314 local terms energy: -66.942631 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -394.370667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.370667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.370667 (E_RNA) where: Base-Base interactions energy: -271.226 where: short stacking energy: -118.448 Base-Backbone interact. energy: 0.346 local terms energy: -123.490336 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -392.572637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.572637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.572637 (E_RNA) where: Base-Base interactions energy: -270.787 where: short stacking energy: -129.945 Base-Backbone interact. energy: -1.077 local terms energy: -120.708729 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -345.402489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.402489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.402489 (E_RNA) where: Base-Base interactions energy: -236.001 where: short stacking energy: -98.464 Base-Backbone interact. energy: -0.338 local terms energy: -109.063460 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -322.070820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.070820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.070820 (E_RNA) where: Base-Base interactions energy: -223.845 where: short stacking energy: -86.334 Base-Backbone interact. energy: -0.146 local terms energy: -98.079807 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -337.636258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.636258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.636258 (E_RNA) where: Base-Base interactions energy: -225.863 where: short stacking energy: -96.279 Base-Backbone interact. energy: -0.356 local terms energy: -111.417970 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -274.064155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.064155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.064155 (E_RNA) where: Base-Base interactions energy: -163.326 where: short stacking energy: -75.777 Base-Backbone interact. energy: -0.633 local terms energy: -110.105099 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -264.280084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.280084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.280084 (E_RNA) where: Base-Base interactions energy: -169.741 where: short stacking energy: -84.654 Base-Backbone interact. energy: 0.239 local terms energy: -94.778917 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -128.626609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.626609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.626609 (E_RNA) where: Base-Base interactions energy: -57.887 where: short stacking energy: -38.567 Base-Backbone interact. energy: 0.357 local terms energy: -71.096154 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -11.176 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -116.630456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.630456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.630456 (E_RNA) where: Base-Base interactions energy: -43.629 where: short stacking energy: -39.032 Base-Backbone interact. energy: -0.228 local terms energy: -72.773680 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -118.297553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.297553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.297553 (E_RNA) where: Base-Base interactions energy: -43.954 where: short stacking energy: -43.465 Base-Backbone interact. energy: -0.048 local terms energy: -74.295435 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -398.956869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.956869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.956869 (E_RNA) where: Base-Base interactions energy: -271.665 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.327 local terms energy: -126.964782 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -373.455832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.455832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.455832 (E_RNA) where: Base-Base interactions energy: -255.923 where: short stacking energy: -115.769 Base-Backbone interact. energy: -0.308 local terms energy: -117.224949 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -31.847 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: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -344.689681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.689681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.689681 (E_RNA) where: Base-Base interactions energy: -233.036 where: short stacking energy: -85.713 Base-Backbone interact. energy: -0.163 local terms energy: -111.489902 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -22.611 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -335.158214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.158214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.158214 (E_RNA) where: Base-Base interactions energy: -232.218 where: short stacking energy: -95.994 Base-Backbone interact. energy: 1.252 local terms energy: -104.192160 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -28.718 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: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -320.399873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.399873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.399873 (E_RNA) where: Base-Base interactions energy: -227.154 where: short stacking energy: -95.474 Base-Backbone interact. energy: -0.314 local terms energy: -92.932291 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -25.720 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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -281.980238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.980238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.980238 (E_RNA) where: Base-Base interactions energy: -179.935 where: short stacking energy: -93.172 Base-Backbone interact. energy: -0.054 local terms energy: -101.990421 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -17.557 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -247.363009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.363009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.363009 (E_RNA) where: Base-Base interactions energy: -163.767 where: short stacking energy: -72.578 Base-Backbone interact. energy: -0.716 local terms energy: -82.880801 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -127.055585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.055585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.055585 (E_RNA) where: Base-Base interactions energy: -57.194 where: short stacking energy: -42.283 Base-Backbone interact. energy: 1.429 local terms energy: -71.290379 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -1.113 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: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -119.459494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.459494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.459494 (E_RNA) where: Base-Base interactions energy: -57.241 where: short stacking energy: -28.420 Base-Backbone interact. energy: -0.545 local terms energy: -61.673628 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: 6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -113.042978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.042978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.042978 (E_RNA) where: Base-Base interactions energy: -49.135 where: short stacking energy: -31.030 Base-Backbone interact. energy: -0.425 local terms energy: -63.483174 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: 3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -388.942560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.942560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.942560 (E_RNA) where: Base-Base interactions energy: -262.163 where: short stacking energy: -119.723 Base-Backbone interact. energy: -0.298 local terms energy: -126.481814 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -383.508576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.508576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.508576 (E_RNA) where: Base-Base interactions energy: -260.826 where: short stacking energy: -111.880 Base-Backbone interact. energy: -0.890 local terms energy: -121.792410 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -337.936250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.936250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.936250 (E_RNA) where: Base-Base interactions energy: -232.451 where: short stacking energy: -97.453 Base-Backbone interact. energy: -0.329 local terms energy: -105.156319 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -32.629 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -334.149736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.149736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.149736 (E_RNA) where: Base-Base interactions energy: -229.649 where: short stacking energy: -91.781 Base-Backbone interact. energy: 2.839 local terms energy: -107.339838 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -299.362328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.362328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.362328 (E_RNA) where: Base-Base interactions energy: -186.053 where: short stacking energy: -97.307 Base-Backbone interact. energy: -1.202 local terms energy: -112.107271 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -14.089 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: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -296.522927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.522927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.522927 (E_RNA) where: Base-Base interactions energy: -212.420 where: short stacking energy: -90.228 Base-Backbone interact. energy: -0.456 local terms energy: -83.646879 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -8.963 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: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -260.812400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.812400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.812400 (E_RNA) where: Base-Base interactions energy: -172.493 where: short stacking energy: -78.217 Base-Backbone interact. energy: -0.173 local terms energy: -88.145947 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -127.490478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.490478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.490478 (E_RNA) where: Base-Base interactions energy: -44.684 where: short stacking energy: -44.276 Base-Backbone interact. energy: -0.489 local terms energy: -82.317731 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -6.367 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: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -133.976341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.976341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.976341 (E_RNA) where: Base-Base interactions energy: -63.179 where: short stacking energy: -35.427 Base-Backbone interact. energy: -0.679 local terms energy: -70.118706 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -9.802 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: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -94.920392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.920392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.920392 (E_RNA) where: Base-Base interactions energy: -28.575 where: short stacking energy: -19.881 Base-Backbone interact. energy: -0.509 local terms energy: -65.836169 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: 7.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -385.821554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.821554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.821554 (E_RNA) where: Base-Base interactions energy: -254.839 where: short stacking energy: -112.796 Base-Backbone interact. energy: -0.028 local terms energy: -130.954846 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -15.609 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: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -381.815009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.815009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.815009 (E_RNA) where: Base-Base interactions energy: -260.477 where: short stacking energy: -123.560 Base-Backbone interact. energy: -0.035 local terms energy: -121.303612 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -39.445 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -359.599342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.599342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.599342 (E_RNA) where: Base-Base interactions energy: -237.976 where: short stacking energy: -100.823 Base-Backbone interact. energy: -0.025 local terms energy: -121.598112 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -339.969332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.969332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.969332 (E_RNA) where: Base-Base interactions energy: -229.073 where: short stacking energy: -91.312 Base-Backbone interact. energy: -0.117 local terms energy: -110.779900 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -297.134604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.134604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.134604 (E_RNA) where: Base-Base interactions energy: -191.283 where: short stacking energy: -82.504 Base-Backbone interact. energy: -0.721 local terms energy: -105.130542 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -12.566 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: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -267.303201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.303201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.303201 (E_RNA) where: Base-Base interactions energy: -180.578 where: short stacking energy: -74.039 Base-Backbone interact. energy: -0.110 local terms energy: -86.614869 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -310.676848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.676848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.676848 (E_RNA) where: Base-Base interactions energy: -201.696 where: short stacking energy: -85.510 Base-Backbone interact. energy: -0.425 local terms energy: -108.556396 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -119.995723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.995723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.995723 (E_RNA) where: Base-Base interactions energy: -45.616 where: short stacking energy: -40.438 Base-Backbone interact. energy: 3.146 local terms energy: -77.525941 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -4.353 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: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -130.649552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.649552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.649552 (E_RNA) where: Base-Base interactions energy: -51.884 where: short stacking energy: -38.943 Base-Backbone interact. energy: 0.162 local terms energy: -78.928056 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -108.471436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.471436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.471436 (E_RNA) where: Base-Base interactions energy: -42.426 where: short stacking energy: -38.645 Base-Backbone interact. energy: -0.460 local terms energy: -65.585232 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: 0.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -392.082335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.082335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.082335 (E_RNA) where: Base-Base interactions energy: -269.121 where: short stacking energy: -122.316 Base-Backbone interact. energy: -0.358 local terms energy: -122.603485 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -34.343 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -378.455539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.455539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.455539 (E_RNA) where: Base-Base interactions energy: -257.899 where: short stacking energy: -117.007 Base-Backbone interact. energy: -0.125 local terms energy: -120.431673 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -357.925164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.925164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.925164 (E_RNA) where: Base-Base interactions energy: -248.328 where: short stacking energy: -95.099 Base-Backbone interact. energy: -0.049 local terms energy: -109.547645 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -346.207872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.207872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.207872 (E_RNA) where: Base-Base interactions energy: -241.377 where: short stacking energy: -96.006 Base-Backbone interact. energy: -0.526 local terms energy: -104.305058 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -271.043502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.043502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.043502 (E_RNA) where: Base-Base interactions energy: -174.195 where: short stacking energy: -72.806 Base-Backbone interact. energy: -0.060 local terms energy: -96.788125 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -274.399620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.399620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.399620 (E_RNA) where: Base-Base interactions energy: -175.184 where: short stacking energy: -75.789 Base-Backbone interact. energy: -0.614 local terms energy: -98.601990 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -294.260351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.260351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.260351 (E_RNA) where: Base-Base interactions energy: -194.835 where: short stacking energy: -77.354 Base-Backbone interact. energy: 0.569 local terms energy: -99.993836 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -130.183852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.183852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.183852 (E_RNA) where: Base-Base interactions energy: -66.637 where: short stacking energy: -41.228 Base-Backbone interact. energy: -0.799 local terms energy: -62.747594 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -6.320 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -111.281748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.281748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.281748 (E_RNA) where: Base-Base interactions energy: -55.829 where: short stacking energy: -44.355 Base-Backbone interact. energy: -0.773 local terms energy: -54.679197 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -1.708 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: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -101.764765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.764765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.764765 (E_RNA) where: Base-Base interactions energy: -40.724 where: short stacking energy: -33.043 Base-Backbone interact. energy: 0.913 local terms energy: -61.953720 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: 5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -393.829669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.829669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.829669 (E_RNA) where: Base-Base interactions energy: -258.891 where: short stacking energy: -118.755 Base-Backbone interact. energy: 0.102 local terms energy: -135.040334 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -394.536665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.536665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.536665 (E_RNA) where: Base-Base interactions energy: -266.681 where: short stacking energy: -122.967 Base-Backbone interact. energy: -0.088 local terms energy: -127.767950 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -361.910360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.910360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.910360 (E_RNA) where: Base-Base interactions energy: -247.069 where: short stacking energy: -104.630 Base-Backbone interact. energy: -0.266 local terms energy: -114.575600 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -33.384 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: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -349.817718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.817718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.817718 (E_RNA) where: Base-Base interactions energy: -234.660 where: short stacking energy: -103.764 Base-Backbone interact. energy: -0.001 local terms energy: -115.156020 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -34.737 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: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -278.013789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.013789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.013789 (E_RNA) where: Base-Base interactions energy: -181.063 where: short stacking energy: -74.528 Base-Backbone interact. energy: -0.758 local terms energy: -96.192754 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -289.716031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.716031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.716031 (E_RNA) where: Base-Base interactions energy: -186.379 where: short stacking energy: -80.474 Base-Backbone interact. energy: 0.325 local terms energy: -103.661688 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -261.750241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.750241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.750241 (E_RNA) where: Base-Base interactions energy: -177.981 where: short stacking energy: -79.630 Base-Backbone interact. energy: -0.711 local terms energy: -83.057945 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -126.687175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.687175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.687175 (E_RNA) where: Base-Base interactions energy: -56.702 where: short stacking energy: -39.311 Base-Backbone interact. energy: -0.516 local terms energy: -69.469464 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -6.568 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: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -118.351153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.351153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.351153 (E_RNA) where: Base-Base interactions energy: -48.194 where: short stacking energy: -44.609 Base-Backbone interact. energy: -0.312 local terms energy: -69.845221 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -115.479608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.479608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.479608 (E_RNA) where: Base-Base interactions energy: -47.698 where: short stacking energy: -42.821 Base-Backbone interact. energy: -0.241 local terms energy: -67.541473 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -395.158146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.158146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.158146 (E_RNA) where: Base-Base interactions energy: -269.828 where: short stacking energy: -116.603 Base-Backbone interact. energy: -0.442 local terms energy: -124.888377 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -383.946082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.946082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.946082 (E_RNA) where: Base-Base interactions energy: -265.468 where: short stacking energy: -120.918 Base-Backbone interact. energy: -0.643 local terms energy: -117.834854 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -349.151865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.151865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.151865 (E_RNA) where: Base-Base interactions energy: -236.660 where: short stacking energy: -101.742 Base-Backbone interact. energy: -1.232 local terms energy: -111.259531 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -32.163 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: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -351.564950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.564950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.564950 (E_RNA) where: Base-Base interactions energy: -247.190 where: short stacking energy: -117.608 Base-Backbone interact. energy: -0.069 local terms energy: -104.305419 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -318.655296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.655296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.655296 (E_RNA) where: Base-Base interactions energy: -213.134 where: short stacking energy: -91.612 Base-Backbone interact. energy: -0.711 local terms energy: -104.809838 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -262.241117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.241117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.241117 (E_RNA) where: Base-Base interactions energy: -166.803 where: short stacking energy: -67.207 Base-Backbone interact. energy: -0.241 local terms energy: -95.197114 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -271.884272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.884272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.884272 (E_RNA) where: Base-Base interactions energy: -176.610 where: short stacking energy: -85.219 Base-Backbone interact. energy: -0.132 local terms energy: -95.141776 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -13.611 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -130.481952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.481952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.481952 (E_RNA) where: Base-Base interactions energy: -56.482 where: short stacking energy: -55.304 Base-Backbone interact. energy: 1.425 local terms energy: -75.424204 where: bonds (distance) C4'-P energy: -8.612 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -153.492749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.492749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.492749 (E_RNA) where: Base-Base interactions energy: -81.990 where: short stacking energy: -52.180 Base-Backbone interact. energy: -0.362 local terms energy: -71.140689 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -106.003399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.003399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.003399 (E_RNA) where: Base-Base interactions energy: -39.656 where: short stacking energy: -29.705 Base-Backbone interact. energy: -0.573 local terms energy: -65.774110 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -8.398 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: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -390.341946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.341946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.341946 (E_RNA) where: Base-Base interactions energy: -273.789 where: short stacking energy: -122.576 Base-Backbone interact. energy: -0.004 local terms energy: -116.549389 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -373.360016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.360016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.360016 (E_RNA) where: Base-Base interactions energy: -251.614 where: short stacking energy: -108.264 Base-Backbone interact. energy: -0.158 local terms energy: -121.587941 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -32.895 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -347.163705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.163705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.163705 (E_RNA) where: Base-Base interactions energy: -226.951 where: short stacking energy: -101.157 Base-Backbone interact. energy: -0.170 local terms energy: -120.042576 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -33.238 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: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -345.472605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.472605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.472605 (E_RNA) where: Base-Base interactions energy: -233.141 where: short stacking energy: -98.163 Base-Backbone interact. energy: -0.273 local terms energy: -112.058626 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -29.834 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: 155 Temperature: 1.100000 Total energy: -305.450094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.450094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.450094 (E_RNA) where: Base-Base interactions energy: -199.443 where: short stacking energy: -87.560 Base-Backbone interact. energy: -0.880 local terms energy: -105.126890 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -253.027464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.027464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.027464 (E_RNA) where: Base-Base interactions energy: -158.843 where: short stacking energy: -65.265 Base-Backbone interact. energy: -0.669 local terms energy: -93.515253 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -15.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -259.810715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.810715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.810715 (E_RNA) where: Base-Base interactions energy: -167.166 where: short stacking energy: -71.463 Base-Backbone interact. energy: 0.439 local terms energy: -93.084555 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -128.561668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.561668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.561668 (E_RNA) where: Base-Base interactions energy: -51.143 where: short stacking energy: -34.418 Base-Backbone interact. energy: -0.398 local terms energy: -77.020818 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -11.145 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: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -113.201675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.201675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.201675 (E_RNA) where: Base-Base interactions energy: -52.052 where: short stacking energy: -23.715 Base-Backbone interact. energy: -2.060 local terms energy: -59.089673 where: bonds (distance) C4'-P energy: -9.559 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: 1.894 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: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -108.590363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.590363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.590363 (E_RNA) where: Base-Base interactions energy: -34.687 where: short stacking energy: -34.687 Base-Backbone interact. energy: -0.366 local terms energy: -73.537311 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -390.818965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.818965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.818965 (E_RNA) where: Base-Base interactions energy: -268.911 where: short stacking energy: -115.130 Base-Backbone interact. energy: -0.162 local terms energy: -121.746048 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -381.252244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.252244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.252244 (E_RNA) where: Base-Base interactions energy: -267.156 where: short stacking energy: -114.382 Base-Backbone interact. energy: -0.488 local terms energy: -113.608293 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -34.483 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: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -353.235096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.235096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.235096 (E_RNA) where: Base-Base interactions energy: -240.089 where: short stacking energy: -111.458 Base-Backbone interact. energy: -0.328 local terms energy: -112.818373 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -30.155 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: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -346.059113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.059113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.059113 (E_RNA) where: Base-Base interactions energy: -232.619 where: short stacking energy: -103.761 Base-Backbone interact. energy: -0.022 local terms energy: -113.418703 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -290.639027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.639027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.639027 (E_RNA) where: Base-Base interactions energy: -190.591 where: short stacking energy: -77.784 Base-Backbone interact. energy: -0.479 local terms energy: -99.568712 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -25.722 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: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -263.799504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.799504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.799504 (E_RNA) where: Base-Base interactions energy: -174.308 where: short stacking energy: -74.382 Base-Backbone interact. energy: -0.471 local terms energy: -89.020649 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -19.829 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: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -261.348985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.348985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.348985 (E_RNA) where: Base-Base interactions energy: -170.266 where: short stacking energy: -84.396 Base-Backbone interact. energy: -0.078 local terms energy: -91.005273 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -11.946 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: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -121.845103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.845103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.845103 (E_RNA) where: Base-Base interactions energy: -49.926 where: short stacking energy: -47.640 Base-Backbone interact. energy: -0.450 local terms energy: -71.468972 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -119.615473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.615473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.615473 (E_RNA) where: Base-Base interactions energy: -39.852 where: short stacking energy: -37.695 Base-Backbone interact. energy: -0.264 local terms energy: -79.498823 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -112.077926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.077926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.077926 (E_RNA) where: Base-Base interactions energy: -45.811 where: short stacking energy: -34.891 Base-Backbone interact. energy: -0.946 local terms energy: -65.320275 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: 3.292 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: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -400.295060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.295060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.295060 (E_RNA) where: Base-Base interactions energy: -267.113 where: short stacking energy: -124.588 Base-Backbone interact. energy: -0.001 local terms energy: -133.181374 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -38.243 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: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -363.982311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.982311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.982311 (E_RNA) where: Base-Base interactions energy: -254.703 where: short stacking energy: -96.422 Base-Backbone interact. energy: -1.087 local terms energy: -108.191526 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -377.026592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.026592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.026592 (E_RNA) where: Base-Base interactions energy: -256.065 where: short stacking energy: -112.785 Base-Backbone interact. energy: -1.348 local terms energy: -119.613245 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -338.680339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.680339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.680339 (E_RNA) where: Base-Base interactions energy: -236.000 where: short stacking energy: -88.760 Base-Backbone interact. energy: -0.006 local terms energy: -102.674073 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -336.215730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.215730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.215730 (E_RNA) where: Base-Base interactions energy: -218.928 where: short stacking energy: -95.158 Base-Backbone interact. energy: -0.020 local terms energy: -117.268486 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -274.503366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.503366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.503366 (E_RNA) where: Base-Base interactions energy: -184.712 where: short stacking energy: -70.838 Base-Backbone interact. energy: -0.040 local terms energy: -89.752354 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -249.241525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.241525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.241525 (E_RNA) where: Base-Base interactions energy: -166.219 where: short stacking energy: -62.193 Base-Backbone interact. energy: -0.113 local terms energy: -82.908738 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -122.924221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.924221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.924221 (E_RNA) where: Base-Base interactions energy: -44.638 where: short stacking energy: -35.213 Base-Backbone interact. energy: -1.035 local terms energy: -77.251512 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -1.263 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: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -126.877176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.877176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.877176 (E_RNA) where: Base-Base interactions energy: -49.178 where: short stacking energy: -46.007 Base-Backbone interact. energy: -0.077 local terms energy: -77.622404 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -117.151327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.151327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.151327 (E_RNA) where: Base-Base interactions energy: -35.781 where: short stacking energy: -33.011 Base-Backbone interact. energy: -0.113 local terms energy: -81.258094 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -398.035723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.035723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.035723 (E_RNA) where: Base-Base interactions energy: -264.666 where: short stacking energy: -122.622 Base-Backbone interact. energy: -0.003 local terms energy: -133.366772 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -368.737453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.737453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.737453 (E_RNA) where: Base-Base interactions energy: -255.750 where: short stacking energy: -99.210 Base-Backbone interact. energy: -0.366 local terms energy: -112.621376 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -26.934 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: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -380.414002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.414002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.414002 (E_RNA) where: Base-Base interactions energy: -256.398 where: short stacking energy: -110.184 Base-Backbone interact. energy: -0.037 local terms energy: -123.979459 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -22.567 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: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -336.288947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.288947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.288947 (E_RNA) where: Base-Base interactions energy: -232.645 where: short stacking energy: -98.963 Base-Backbone interact. energy: -0.083 local terms energy: -103.560969 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -31.637 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: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -292.470004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.470004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.470004 (E_RNA) where: Base-Base interactions energy: -190.294 where: short stacking energy: -82.221 Base-Backbone interact. energy: -0.526 local terms energy: -101.649980 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -15.341 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: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -315.355929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.355929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.355929 (E_RNA) where: Base-Base interactions energy: -216.586 where: short stacking energy: -99.713 Base-Backbone interact. energy: -0.003 local terms energy: -98.767213 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -9.065 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -257.919460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.919460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.919460 (E_RNA) where: Base-Base interactions energy: -157.379 where: short stacking energy: -76.540 Base-Backbone interact. energy: -0.696 local terms energy: -99.844024 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -116.930359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.930359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.930359 (E_RNA) where: Base-Base interactions energy: -47.197 where: short stacking energy: -38.207 Base-Backbone interact. energy: -0.132 local terms energy: -69.600595 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: 2.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -119.434687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.434687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.434687 (E_RNA) where: Base-Base interactions energy: -43.588 where: short stacking energy: -40.799 Base-Backbone interact. energy: -0.350 local terms energy: -75.496076 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -115.128530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.128530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.128530 (E_RNA) where: Base-Base interactions energy: -31.448 where: short stacking energy: -30.355 Base-Backbone interact. energy: 0.466 local terms energy: -84.146417 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -396.094434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.094434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.094434 (E_RNA) where: Base-Base interactions energy: -269.523 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.000 local terms energy: -126.571660 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -21.091 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: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -383.245102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.245102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.245102 (E_RNA) where: Base-Base interactions energy: -261.555 where: short stacking energy: -110.155 Base-Backbone interact. energy: -0.157 local terms energy: -121.533198 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -372.957646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.957646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.957646 (E_RNA) where: Base-Base interactions energy: -255.649 where: short stacking energy: -98.761 Base-Backbone interact. energy: -1.296 local terms energy: -116.012451 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -330.748582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.748582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.748582 (E_RNA) where: Base-Base interactions energy: -219.426 where: short stacking energy: -86.490 Base-Backbone interact. energy: -0.506 local terms energy: -110.817052 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -277.703129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.703129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.703129 (E_RNA) where: Base-Base interactions energy: -172.699 where: short stacking energy: -80.894 Base-Backbone interact. energy: -0.183 local terms energy: -104.820864 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -319.218142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.218142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.218142 (E_RNA) where: Base-Base interactions energy: -210.281 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.013 local terms energy: -108.924380 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -267.534520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.534520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.534520 (E_RNA) where: Base-Base interactions energy: -163.949 where: short stacking energy: -82.315 Base-Backbone interact. energy: -1.003 local terms energy: -102.582480 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -24.601 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: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -145.272331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.272331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.272331 (E_RNA) where: Base-Base interactions energy: -73.017 where: short stacking energy: -45.038 Base-Backbone interact. energy: -0.807 local terms energy: -71.448340 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -137.489987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.489987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.489987 (E_RNA) where: Base-Base interactions energy: -47.429 where: short stacking energy: -47.429 Base-Backbone interact. energy: 0.601 local terms energy: -90.661776 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -7.557 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -119.384692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.384692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.384692 (E_RNA) where: Base-Base interactions energy: -51.718 where: short stacking energy: -42.491 Base-Backbone interact. energy: -0.524 local terms energy: -67.143138 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -395.067405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.067405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.067405 (E_RNA) where: Base-Base interactions energy: -265.839 where: short stacking energy: -121.142 Base-Backbone interact. energy: -0.522 local terms energy: -128.705465 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -387.782648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.782648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.782648 (E_RNA) where: Base-Base interactions energy: -262.917 where: short stacking energy: -123.014 Base-Backbone interact. energy: -0.485 local terms energy: -124.380709 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -342.441190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.441190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.441190 (E_RNA) where: Base-Base interactions energy: -235.307 where: short stacking energy: -97.276 Base-Backbone interact. energy: -0.078 local terms energy: -107.055939 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -333.607385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.607385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.607385 (E_RNA) where: Base-Base interactions energy: -228.415 where: short stacking energy: -89.045 Base-Backbone interact. energy: -0.551 local terms energy: -104.642160 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -328.005064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.005064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.005064 (E_RNA) where: Base-Base interactions energy: -228.479 where: short stacking energy: -97.940 Base-Backbone interact. energy: -0.002 local terms energy: -99.524677 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -284.940295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.940295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.940295 (E_RNA) where: Base-Base interactions energy: -179.300 where: short stacking energy: -87.921 Base-Backbone interact. energy: -1.285 local terms energy: -104.355347 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -24.819 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: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -258.385963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.385963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.385963 (E_RNA) where: Base-Base interactions energy: -156.826 where: short stacking energy: -59.112 Base-Backbone interact. energy: -1.182 local terms energy: -100.378016 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -17.382 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: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -142.372362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.372362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.372362 (E_RNA) where: Base-Base interactions energy: -59.425 where: short stacking energy: -47.237 Base-Backbone interact. energy: -0.100 local terms energy: -82.847202 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -107.513692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.513692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.513692 (E_RNA) where: Base-Base interactions energy: -37.900 where: short stacking energy: -33.681 Base-Backbone interact. energy: -0.223 local terms energy: -69.390514 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -101.132228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.132228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.132228 (E_RNA) where: Base-Base interactions energy: -32.407 where: short stacking energy: -30.272 Base-Backbone interact. energy: -0.184 local terms energy: -68.540542 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: 1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -395.548170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.548170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.548170 (E_RNA) where: Base-Base interactions energy: -263.083 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.106 local terms energy: -132.359039 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -38.853 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: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -383.646731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.646731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.646731 (E_RNA) where: Base-Base interactions energy: -263.535 where: short stacking energy: -118.857 Base-Backbone interact. energy: -0.172 local terms energy: -119.940411 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -330.319552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.319552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.319552 (E_RNA) where: Base-Base interactions energy: -220.883 where: short stacking energy: -100.759 Base-Backbone interact. energy: -0.912 local terms energy: -108.523927 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -32.551 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: 161 Temperature: 1.050000 Total energy: -335.596297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.596297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.596297 (E_RNA) where: Base-Base interactions energy: -241.055 where: short stacking energy: -96.815 Base-Backbone interact. energy: -0.067 local terms energy: -94.473966 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -327.014806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.014806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.014806 (E_RNA) where: Base-Base interactions energy: -222.312 where: short stacking energy: -87.595 Base-Backbone interact. energy: -0.174 local terms energy: -104.528125 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -23.962 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: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -266.650141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.650141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.650141 (E_RNA) where: Base-Base interactions energy: -172.936 where: short stacking energy: -89.045 Base-Backbone interact. energy: -0.261 local terms energy: -93.453933 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -22.714 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: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -236.414509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.414509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.414509 (E_RNA) where: Base-Base interactions energy: -156.658 where: short stacking energy: -68.642 Base-Backbone interact. energy: 0.296 local terms energy: -80.052855 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -5.855 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: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -122.818351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.818351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.818351 (E_RNA) where: Base-Base interactions energy: -47.560 where: short stacking energy: -42.910 Base-Backbone interact. energy: -0.161 local terms energy: -75.096466 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -134.719786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.719786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.719786 (E_RNA) where: Base-Base interactions energy: -70.615 where: short stacking energy: -40.113 Base-Backbone interact. energy: 0.663 local terms energy: -64.767755 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -105.204969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.204969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.204969 (E_RNA) where: Base-Base interactions energy: -31.618 where: short stacking energy: -31.047 Base-Backbone interact. energy: 0.274 local terms energy: -73.861155 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -396.794574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.794574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.794574 (E_RNA) where: Base-Base interactions energy: -272.711 where: short stacking energy: -126.795 Base-Backbone interact. energy: -0.004 local terms energy: -124.080122 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -386.910377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.910377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.910377 (E_RNA) where: Base-Base interactions energy: -260.625 where: short stacking energy: -122.354 Base-Backbone interact. energy: -0.729 local terms energy: -125.556226 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -358.390611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.390611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.390611 (E_RNA) where: Base-Base interactions energy: -243.027 where: short stacking energy: -93.822 Base-Backbone interact. energy: -0.607 local terms energy: -114.756656 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -344.009098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.009098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.009098 (E_RNA) where: Base-Base interactions energy: -233.185 where: short stacking energy: -95.523 Base-Backbone interact. energy: -0.078 local terms energy: -110.745904 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -28.458 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: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -331.324778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.324778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.324778 (E_RNA) where: Base-Base interactions energy: -221.082 where: short stacking energy: -86.941 Base-Backbone interact. energy: -1.275 local terms energy: -108.966889 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -279.032152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.032152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.032152 (E_RNA) where: Base-Base interactions energy: -175.922 where: short stacking energy: -76.697 Base-Backbone interact. energy: -0.057 local terms energy: -103.053310 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -238.807700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.807700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.807700 (E_RNA) where: Base-Base interactions energy: -152.680 where: short stacking energy: -69.168 Base-Backbone interact. energy: -0.924 local terms energy: -85.203316 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -15.796 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: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -123.600301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.600301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.600301 (E_RNA) where: Base-Base interactions energy: -49.293 where: short stacking energy: -49.002 Base-Backbone interact. energy: 0.582 local terms energy: -74.889235 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -2.777 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: 162 Temperature: 1.300000 Total energy: -116.489846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.489846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.489846 (E_RNA) where: Base-Base interactions energy: -43.284 where: short stacking energy: -36.256 Base-Backbone interact. energy: -1.094 local terms energy: -72.111983 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -104.328521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.328521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.328521 (E_RNA) where: Base-Base interactions energy: -36.143 where: short stacking energy: -25.679 Base-Backbone interact. energy: -0.289 local terms energy: -67.896765 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: 0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -398.680832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.680832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.680832 (E_RNA) where: Base-Base interactions energy: -276.448 where: short stacking energy: -114.229 Base-Backbone interact. energy: -0.006 local terms energy: -122.226147 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -353.105351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.105351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.105351 (E_RNA) where: Base-Base interactions energy: -232.195 where: short stacking energy: -92.416 Base-Backbone interact. energy: 0.024 local terms energy: -120.934365 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -16.667 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: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -373.530921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.530921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.530921 (E_RNA) where: Base-Base interactions energy: -256.880 where: short stacking energy: -115.908 Base-Backbone interact. energy: -0.789 local terms energy: -115.861913 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -14.775 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: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -357.785013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.785013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.785013 (E_RNA) where: Base-Base interactions energy: -245.127 where: short stacking energy: -97.746 Base-Backbone interact. energy: 0.169 local terms energy: -112.827299 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -15.540 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -327.389683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.389683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.389683 (E_RNA) where: Base-Base interactions energy: -214.607 where: short stacking energy: -86.957 Base-Backbone interact. energy: -0.137 local terms energy: -112.645975 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -23.980 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: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -280.107600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.107600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.107600 (E_RNA) where: Base-Base interactions energy: -171.262 where: short stacking energy: -84.220 Base-Backbone interact. energy: -0.442 local terms energy: -108.404010 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -259.002282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.002282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.002282 (E_RNA) where: Base-Base interactions energy: -169.458 where: short stacking energy: -60.782 Base-Backbone interact. energy: 0.351 local terms energy: -89.895252 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -122.314010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.314010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.314010 (E_RNA) where: Base-Base interactions energy: -50.357 where: short stacking energy: -50.207 Base-Backbone interact. energy: -1.203 local terms energy: -70.754042 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -7.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -118.746188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.746188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.746188 (E_RNA) where: Base-Base interactions energy: -43.907 where: short stacking energy: -43.907 Base-Backbone interact. energy: 0.031 local terms energy: -74.870340 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -110.522904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.522904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.522904 (E_RNA) where: Base-Base interactions energy: -44.343 where: short stacking energy: -32.305 Base-Backbone interact. energy: -0.911 local terms energy: -65.268748 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -13.506 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: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -353.760872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.760872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.760872 (E_RNA) where: Base-Base interactions energy: -245.529 where: short stacking energy: -109.371 Base-Backbone interact. energy: -0.242 local terms energy: -107.990123 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -27.868 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: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -378.595863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.595863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.595863 (E_RNA) where: Base-Base interactions energy: -251.501 where: short stacking energy: -114.263 Base-Backbone interact. energy: 0.175 local terms energy: -127.270257 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -35.018 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -376.436041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.436041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.436041 (E_RNA) where: Base-Base interactions energy: -250.662 where: short stacking energy: -112.805 Base-Backbone interact. energy: -0.027 local terms energy: -125.746899 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -332.508751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.508751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.508751 (E_RNA) where: Base-Base interactions energy: -234.870 where: short stacking energy: -101.197 Base-Backbone interact. energy: -0.164 local terms energy: -97.474940 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -324.316260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.316260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.316260 (E_RNA) where: Base-Base interactions energy: -217.812 where: short stacking energy: -91.829 Base-Backbone interact. energy: -0.223 local terms energy: -106.281367 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -22.791 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: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -270.855146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.855146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.855146 (E_RNA) where: Base-Base interactions energy: -168.462 where: short stacking energy: -68.637 Base-Backbone interact. energy: -0.012 local terms energy: -102.381783 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -247.010703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.010703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.010703 (E_RNA) where: Base-Base interactions energy: -154.345 where: short stacking energy: -71.467 Base-Backbone interact. energy: -0.110 local terms energy: -92.555529 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -123.031244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.031244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.031244 (E_RNA) where: Base-Base interactions energy: -52.004 where: short stacking energy: -40.888 Base-Backbone interact. energy: 0.485 local terms energy: -71.512536 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -10.810 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -124.578122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.578122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.578122 (E_RNA) where: Base-Base interactions energy: -45.986 where: short stacking energy: -42.616 Base-Backbone interact. energy: -0.141 local terms energy: -78.450846 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -115.283252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.283252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.283252 (E_RNA) where: Base-Base interactions energy: -45.256 where: short stacking energy: -34.133 Base-Backbone interact. energy: -0.153 local terms energy: -69.874343 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -15.423 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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -365.797647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.797647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.797647 (E_RNA) where: Base-Base interactions energy: -248.902 where: short stacking energy: -103.769 Base-Backbone interact. energy: -0.380 local terms energy: -116.515908 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -383.088210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.088210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.088210 (E_RNA) where: Base-Base interactions energy: -261.433 where: short stacking energy: -110.221 Base-Backbone interact. energy: -0.016 local terms energy: -121.639644 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -18.801 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: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -371.653586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.653586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.653586 (E_RNA) where: Base-Base interactions energy: -257.617 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.103 local terms energy: -113.933679 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -342.144083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.144083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.144083 (E_RNA) where: Base-Base interactions energy: -238.643 where: short stacking energy: -95.403 Base-Backbone interact. energy: -1.225 local terms energy: -102.276392 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -5.367 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: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -313.073047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.073047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.073047 (E_RNA) where: Base-Base interactions energy: -202.739 where: short stacking energy: -84.638 Base-Backbone interact. energy: -0.962 local terms energy: -109.371724 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -25.139 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: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -267.504926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.504926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.504926 (E_RNA) where: Base-Base interactions energy: -181.062 where: short stacking energy: -66.323 Base-Backbone interact. energy: 0.754 local terms energy: -87.196176 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -293.733457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.733457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.733457 (E_RNA) where: Base-Base interactions energy: -190.582 where: short stacking energy: -98.931 Base-Backbone interact. energy: 0.725 local terms energy: -103.875987 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -132.844649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.844649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.844649 (E_RNA) where: Base-Base interactions energy: -56.038 where: short stacking energy: -54.712 Base-Backbone interact. energy: -0.167 local terms energy: -76.639588 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -119.927143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.927143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.927143 (E_RNA) where: Base-Base interactions energy: -44.729 where: short stacking energy: -42.339 Base-Backbone interact. energy: -0.172 local terms energy: -75.026555 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: 2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -106.097189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.097189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.097189 (E_RNA) where: Base-Base interactions energy: -29.148 where: short stacking energy: -28.250 Base-Backbone interact. energy: -0.517 local terms energy: -76.432294 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -5.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -390.865755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.865755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.865755 (E_RNA) where: Base-Base interactions energy: -268.551 where: short stacking energy: -123.119 Base-Backbone interact. energy: -0.005 local terms energy: -122.309040 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -36.791 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: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -364.186806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.186806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.186806 (E_RNA) where: Base-Base interactions energy: -245.749 where: short stacking energy: -93.588 Base-Backbone interact. energy: -0.031 local terms energy: -118.406668 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -385.186336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.186336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.186336 (E_RNA) where: Base-Base interactions energy: -259.135 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.367 local terms energy: -125.683900 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -341.588709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.588709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.588709 (E_RNA) where: Base-Base interactions energy: -236.006 where: short stacking energy: -95.593 Base-Backbone interact. energy: -0.144 local terms energy: -105.438696 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -335.374462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.374462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.374462 (E_RNA) where: Base-Base interactions energy: -228.678 where: short stacking energy: -102.602 Base-Backbone interact. energy: -0.334 local terms energy: -106.362415 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -284.333855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.333855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.333855 (E_RNA) where: Base-Base interactions energy: -196.090 where: short stacking energy: -89.013 Base-Backbone interact. energy: -0.278 local terms energy: -87.965858 where: bonds (distance) C4'-P energy: -8.432 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -291.033792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.033792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.033792 (E_RNA) where: Base-Base interactions energy: -206.687 where: short stacking energy: -90.159 Base-Backbone interact. energy: -0.476 local terms energy: -83.870611 where: bonds (distance) C4'-P energy: -7.749 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -10.978 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -129.258215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.258215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.258215 (E_RNA) where: Base-Base interactions energy: -49.787 where: short stacking energy: -40.963 Base-Backbone interact. energy: -0.087 local terms energy: -79.384529 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -5.795 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: 166 Temperature: 1.300000 Total energy: -114.971431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.971431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.971431 (E_RNA) where: Base-Base interactions energy: -54.414 where: short stacking energy: -30.101 Base-Backbone interact. energy: -0.175 local terms energy: -60.381860 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -0.935 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: 166 Temperature: 1.350000 Total energy: -105.623084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.623084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.623084 (E_RNA) where: Base-Base interactions energy: -32.458 where: short stacking energy: -31.452 Base-Backbone interact. energy: 0.115 local terms energy: -73.279179 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -16.268 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: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -388.164312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.164312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.164312 (E_RNA) where: Base-Base interactions energy: -261.435 where: short stacking energy: -115.941 Base-Backbone interact. energy: -0.008 local terms energy: -126.721623 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -389.345958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.345958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.345958 (E_RNA) where: Base-Base interactions energy: -262.884 where: short stacking energy: -122.101 Base-Backbone interact. energy: -0.298 local terms energy: -126.164125 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -38.646 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: 167 Temperature: 1.000000 Total energy: -356.006267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.006267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.006267 (E_RNA) where: Base-Base interactions energy: -236.592 where: short stacking energy: -104.907 Base-Backbone interact. energy: 0.836 local terms energy: -120.249881 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -361.116078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.116078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.116078 (E_RNA) where: Base-Base interactions energy: -253.640 where: short stacking energy: -96.318 Base-Backbone interact. energy: -0.108 local terms energy: -107.368258 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -331.627537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.627537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.627537 (E_RNA) where: Base-Base interactions energy: -223.895 where: short stacking energy: -91.223 Base-Backbone interact. energy: -0.015 local terms energy: -107.717901 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -15.047 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: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -273.085152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.085152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.085152 (E_RNA) where: Base-Base interactions energy: -181.479 where: short stacking energy: -81.007 Base-Backbone interact. energy: 1.083 local terms energy: -92.689369 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -18.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -273.053900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.053900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.053900 (E_RNA) where: Base-Base interactions energy: -174.975 where: short stacking energy: -77.644 Base-Backbone interact. energy: -0.121 local terms energy: -97.957474 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -125.768833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.768833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.768833 (E_RNA) where: Base-Base interactions energy: -47.194 where: short stacking energy: -37.722 Base-Backbone interact. energy: 0.126 local terms energy: -78.700454 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -4.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -120.367656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.367656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.367656 (E_RNA) where: Base-Base interactions energy: -47.619 where: short stacking energy: -35.698 Base-Backbone interact. energy: -0.248 local terms energy: -72.501468 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -6.118 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: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -108.032887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.032887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.032887 (E_RNA) where: Base-Base interactions energy: -27.340 where: short stacking energy: -17.767 Base-Backbone interact. energy: -0.202 local terms energy: -80.490813 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -15.486 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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -393.340818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.340818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.340818 (E_RNA) where: Base-Base interactions energy: -266.807 where: short stacking energy: -118.446 Base-Backbone interact. energy: -0.243 local terms energy: -126.290569 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -393.305744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.305744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.305744 (E_RNA) where: Base-Base interactions energy: -268.507 where: short stacking energy: -129.248 Base-Backbone interact. energy: 0.041 local terms energy: -124.840537 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -370.192463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.192463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.192463 (E_RNA) where: Base-Base interactions energy: -254.518 where: short stacking energy: -104.961 Base-Backbone interact. energy: -0.012 local terms energy: -115.662278 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -347.893288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.893288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.893288 (E_RNA) where: Base-Base interactions energy: -238.076 where: short stacking energy: -99.009 Base-Backbone interact. energy: -0.003 local terms energy: -109.813940 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -29.992 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: 168 Temperature: 1.100000 Total energy: -289.542360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.542360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.542360 (E_RNA) where: Base-Base interactions energy: -193.034 where: short stacking energy: -78.504 Base-Backbone interact. energy: -0.020 local terms energy: -96.488331 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -318.746476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.746476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.746476 (E_RNA) where: Base-Base interactions energy: -215.048 where: short stacking energy: -94.703 Base-Backbone interact. energy: -0.680 local terms energy: -103.018703 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -276.479377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.479377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.479377 (E_RNA) where: Base-Base interactions energy: -187.957 where: short stacking energy: -95.521 Base-Backbone interact. energy: 1.016 local terms energy: -89.537598 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -22.996 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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -113.791593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.791593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.791593 (E_RNA) where: Base-Base interactions energy: -44.295 where: short stacking energy: -42.520 Base-Backbone interact. energy: -1.284 local terms energy: -68.212297 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -8.028 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: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -128.303450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.303450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.303450 (E_RNA) where: Base-Base interactions energy: -52.216 where: short stacking energy: -37.205 Base-Backbone interact. energy: -0.364 local terms energy: -75.723201 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -13.544 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: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -166.255178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.255178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.255178 (E_RNA) where: Base-Base interactions energy: -89.127 where: short stacking energy: -54.706 Base-Backbone interact. energy: -1.141 local terms energy: -75.987061 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -385.614797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.614797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.614797 (E_RNA) where: Base-Base interactions energy: -268.555 where: short stacking energy: -119.941 Base-Backbone interact. energy: -0.072 local terms energy: -116.988142 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -36.684 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: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -395.654726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.654726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.654726 (E_RNA) where: Base-Base interactions energy: -268.804 where: short stacking energy: -126.545 Base-Backbone interact. energy: -0.631 local terms energy: -126.219570 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -18.762 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: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -343.195151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.195151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.195151 (E_RNA) where: Base-Base interactions energy: -235.496 where: short stacking energy: -96.137 Base-Backbone interact. energy: -1.018 local terms energy: -106.682077 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -323.142909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.142909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.142909 (E_RNA) where: Base-Base interactions energy: -221.380 where: short stacking energy: -85.893 Base-Backbone interact. energy: -0.353 local terms energy: -101.409593 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -22.242 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: 169 Temperature: 1.100000 Total energy: -267.624139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.624139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.624139 (E_RNA) where: Base-Base interactions energy: -182.104 where: short stacking energy: -72.697 Base-Backbone interact. energy: -0.795 local terms energy: -84.724670 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -13.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -305.748306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.748306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.748306 (E_RNA) where: Base-Base interactions energy: -197.757 where: short stacking energy: -86.996 Base-Backbone interact. energy: -0.700 local terms energy: -107.290940 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -262.168582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.168582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.168582 (E_RNA) where: Base-Base interactions energy: -161.662 where: short stacking energy: -70.589 Base-Backbone interact. energy: -1.344 local terms energy: -99.162302 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -15.832 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: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -113.743131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.743131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.743131 (E_RNA) where: Base-Base interactions energy: -39.379 where: short stacking energy: -38.172 Base-Backbone interact. energy: -0.698 local terms energy: -73.666402 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -12.954 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: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -109.693599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.693599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.693599 (E_RNA) where: Base-Base interactions energy: -40.370 where: short stacking energy: -40.370 Base-Backbone interact. energy: 0.814 local terms energy: -70.137514 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -16.655 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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -170.951201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.951201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.951201 (E_RNA) where: Base-Base interactions energy: -98.643 where: short stacking energy: -47.479 Base-Backbone interact. energy: 1.310 local terms energy: -73.618267 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -390.667379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.667379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.667379 (E_RNA) where: Base-Base interactions energy: -268.000 where: short stacking energy: -115.234 Base-Backbone interact. energy: -0.002 local terms energy: -122.665176 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -14.415 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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -384.042322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.042322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.042322 (E_RNA) where: Base-Base interactions energy: -263.614 where: short stacking energy: -120.581 Base-Backbone interact. energy: -1.077 local terms energy: -119.351972 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -346.152932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.152932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.152932 (E_RNA) where: Base-Base interactions energy: -238.069 where: short stacking energy: -102.018 Base-Backbone interact. energy: -0.056 local terms energy: -108.028843 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -349.639755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.639755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.639755 (E_RNA) where: Base-Base interactions energy: -238.136 where: short stacking energy: -98.856 Base-Backbone interact. energy: -0.085 local terms energy: -111.418955 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -29.068 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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -337.626669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.626669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.626669 (E_RNA) where: Base-Base interactions energy: -228.594 where: short stacking energy: -88.906 Base-Backbone interact. energy: -0.087 local terms energy: -108.945366 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -292.185915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.185915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.185915 (E_RNA) where: Base-Base interactions energy: -191.156 where: short stacking energy: -81.558 Base-Backbone interact. energy: -0.648 local terms energy: -100.382629 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -263.242619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.242619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.242619 (E_RNA) where: Base-Base interactions energy: -164.387 where: short stacking energy: -81.955 Base-Backbone interact. energy: 0.161 local terms energy: -99.016263 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -24.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -130.413197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.413197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.413197 (E_RNA) where: Base-Base interactions energy: -46.133 where: short stacking energy: -45.651 Base-Backbone interact. energy: -0.126 local terms energy: -84.154471 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -8.384 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: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -174.061941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.061941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.061941 (E_RNA) where: Base-Base interactions energy: -86.285 where: short stacking energy: -46.935 Base-Backbone interact. energy: -0.362 local terms energy: -87.415238 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -101.902303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.902303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.902303 (E_RNA) where: Base-Base interactions energy: -37.825 where: short stacking energy: -33.632 Base-Backbone interact. energy: -2.005 local terms energy: -62.072222 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: 1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -389.666488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.666488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.666488 (E_RNA) where: Base-Base interactions energy: -266.289 where: short stacking energy: -126.890 Base-Backbone interact. energy: -0.017 local terms energy: -123.360493 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -387.645322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.645322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.645322 (E_RNA) where: Base-Base interactions energy: -259.596 where: short stacking energy: -115.841 Base-Backbone interact. energy: -0.505 local terms energy: -127.544231 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -18.963 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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -348.588410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.588410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.588410 (E_RNA) where: Base-Base interactions energy: -243.320 where: short stacking energy: -93.575 Base-Backbone interact. energy: -0.147 local terms energy: -105.120803 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -13.212 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: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -346.650361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.650361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.650361 (E_RNA) where: Base-Base interactions energy: -237.343 where: short stacking energy: -100.400 Base-Backbone interact. energy: -0.037 local terms energy: -109.270461 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -328.503614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.503614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.503614 (E_RNA) where: Base-Base interactions energy: -222.649 where: short stacking energy: -89.247 Base-Backbone interact. energy: -0.406 local terms energy: -105.449051 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -23.972 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: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -281.624910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.624910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.624910 (E_RNA) where: Base-Base interactions energy: -174.372 where: short stacking energy: -75.660 Base-Backbone interact. energy: -0.005 local terms energy: -107.247719 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -25.777 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: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -257.844577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.844577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.844577 (E_RNA) where: Base-Base interactions energy: -160.866 where: short stacking energy: -68.871 Base-Backbone interact. energy: -0.188 local terms energy: -96.790241 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -163.044818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.044818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.044818 (E_RNA) where: Base-Base interactions energy: -87.989 where: short stacking energy: -46.541 Base-Backbone interact. energy: 0.965 local terms energy: -76.021399 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -115.427229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.427229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.427229 (E_RNA) where: Base-Base interactions energy: -52.605 where: short stacking energy: -39.541 Base-Backbone interact. energy: -0.264 local terms energy: -62.558495 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: 2.885 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: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -99.302533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.302533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.302533 (E_RNA) where: Base-Base interactions energy: -37.740 where: short stacking energy: -35.618 Base-Backbone interact. energy: -1.454 local terms energy: -60.108493 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -391.956340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.956340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.956340 (E_RNA) where: Base-Base interactions energy: -259.265 where: short stacking energy: -112.344 Base-Backbone interact. energy: -0.017 local terms energy: -132.673951 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -20.876 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: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -388.886140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.886140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.886140 (E_RNA) where: Base-Base interactions energy: -258.685 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.239 local terms energy: -129.962488 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -18.734 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: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -344.829066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.829066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.829066 (E_RNA) where: Base-Base interactions energy: -240.325 where: short stacking energy: -89.358 Base-Backbone interact. energy: -0.218 local terms energy: -104.285420 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -345.362556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.362556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.362556 (E_RNA) where: Base-Base interactions energy: -242.733 where: short stacking energy: -93.284 Base-Backbone interact. energy: 0.012 local terms energy: -102.641544 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -10.232 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: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -321.747494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.747494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.747494 (E_RNA) where: Base-Base interactions energy: -218.849 where: short stacking energy: -86.591 Base-Backbone interact. energy: -0.234 local terms energy: -102.663963 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -286.714799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.714799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.714799 (E_RNA) where: Base-Base interactions energy: -187.779 where: short stacking energy: -71.512 Base-Backbone interact. energy: -1.337 local terms energy: -97.598781 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -251.655249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.655249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.655249 (E_RNA) where: Base-Base interactions energy: -177.997 where: short stacking energy: -70.182 Base-Backbone interact. energy: 0.935 local terms energy: -74.592996 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -193.378648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.378648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.378648 (E_RNA) where: Base-Base interactions energy: -107.470 where: short stacking energy: -56.815 Base-Backbone interact. energy: -0.347 local terms energy: -85.561348 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -9.166 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: 172 Temperature: 1.300000 Total energy: -112.086086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.086086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.086086 (E_RNA) where: Base-Base interactions energy: -42.087 where: short stacking energy: -27.596 Base-Backbone interact. energy: -0.237 local terms energy: -69.762661 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: 0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -110.879442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.879442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.879442 (E_RNA) where: Base-Base interactions energy: -42.661 where: short stacking energy: -32.786 Base-Backbone interact. energy: -0.213 local terms energy: -68.005427 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -385.071998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.071998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.071998 (E_RNA) where: Base-Base interactions energy: -261.497 where: short stacking energy: -111.801 Base-Backbone interact. energy: -0.635 local terms energy: -122.939627 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -381.701551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.701551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.701551 (E_RNA) where: Base-Base interactions energy: -258.686 where: short stacking energy: -119.060 Base-Backbone interact. energy: -0.915 local terms energy: -122.100586 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -35.891 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: 173 Temperature: 1.000000 Total energy: -343.720233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.720233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.720233 (E_RNA) where: Base-Base interactions energy: -226.306 where: short stacking energy: -95.753 Base-Backbone interact. energy: -0.216 local terms energy: -117.198580 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -335.017303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.017303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.017303 (E_RNA) where: Base-Base interactions energy: -220.189 where: short stacking energy: -98.316 Base-Backbone interact. energy: -0.006 local terms energy: -114.822343 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -327.797446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.797446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.797446 (E_RNA) where: Base-Base interactions energy: -216.814 where: short stacking energy: -93.777 Base-Backbone interact. energy: -0.252 local terms energy: -110.731608 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -25.691 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: 173 Temperature: 1.150000 Total energy: -286.651894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.651894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.651894 (E_RNA) where: Base-Base interactions energy: -180.084 where: short stacking energy: -83.344 Base-Backbone interact. energy: -0.023 local terms energy: -106.544713 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -26.353 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: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -240.729104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.729104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.729104 (E_RNA) where: Base-Base interactions energy: -145.729 where: short stacking energy: -70.465 Base-Backbone interact. energy: -0.925 local terms energy: -94.075170 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -215.381916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.381916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.381916 (E_RNA) where: Base-Base interactions energy: -132.074 where: short stacking energy: -61.382 Base-Backbone interact. energy: -0.071 local terms energy: -83.237122 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -11.158 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -14.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -107.636968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.636968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.636968 (E_RNA) where: Base-Base interactions energy: -39.549 where: short stacking energy: -34.379 Base-Backbone interact. energy: 2.322 local terms energy: -70.410226 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -106.814759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.814759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.814759 (E_RNA) where: Base-Base interactions energy: -32.166 where: short stacking energy: -32.120 Base-Backbone interact. energy: 3.113 local terms energy: -77.762201 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -396.588121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.588121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.588121 (E_RNA) where: Base-Base interactions energy: -272.106 where: short stacking energy: -122.846 Base-Backbone interact. energy: -1.082 local terms energy: -123.400117 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -385.919564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.919564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.919564 (E_RNA) where: Base-Base interactions energy: -258.710 where: short stacking energy: -115.882 Base-Backbone interact. energy: -1.341 local terms energy: -125.868614 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -346.158481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.158481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.158481 (E_RNA) where: Base-Base interactions energy: -232.222 where: short stacking energy: -97.952 Base-Backbone interact. energy: -0.119 local terms energy: -113.816954 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -15.600 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -351.067909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.067909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.067909 (E_RNA) where: Base-Base interactions energy: -246.808 where: short stacking energy: -94.125 Base-Backbone interact. energy: 0.806 local terms energy: -105.066179 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -29.599 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: 174 Temperature: 1.100000 Total energy: -346.898872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.898872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.898872 (E_RNA) where: Base-Base interactions energy: -241.362 where: short stacking energy: -90.823 Base-Backbone interact. energy: -0.151 local terms energy: -105.386476 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -320.999038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.999038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.999038 (E_RNA) where: Base-Base interactions energy: -218.776 where: short stacking energy: -104.224 Base-Backbone interact. energy: -0.135 local terms energy: -102.088568 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -260.453711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.453711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.453711 (E_RNA) where: Base-Base interactions energy: -171.954 where: short stacking energy: -73.618 Base-Backbone interact. energy: -0.163 local terms energy: -88.336897 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -213.618556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.618556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.618556 (E_RNA) where: Base-Base interactions energy: -134.305 where: short stacking energy: -59.269 Base-Backbone interact. energy: -0.598 local terms energy: -78.715717 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -134.409914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.409914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.409914 (E_RNA) where: Base-Base interactions energy: -56.020 where: short stacking energy: -49.195 Base-Backbone interact. energy: 0.531 local terms energy: -78.921153 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -107.109668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.109668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.109668 (E_RNA) where: Base-Base interactions energy: -44.627 where: short stacking energy: -32.395 Base-Backbone interact. energy: -0.043 local terms energy: -62.439166 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: 3.048 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -392.947360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.947360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.947360 (E_RNA) where: Base-Base interactions energy: -271.048 where: short stacking energy: -121.002 Base-Backbone interact. energy: -0.009 local terms energy: -121.890337 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -35.087 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: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -384.941512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.941512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.941512 (E_RNA) where: Base-Base interactions energy: -256.002 where: short stacking energy: -114.863 Base-Backbone interact. energy: -0.092 local terms energy: -128.847067 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -18.356 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: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -337.788445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.788445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.788445 (E_RNA) where: Base-Base interactions energy: -230.647 where: short stacking energy: -104.086 Base-Backbone interact. energy: -0.038 local terms energy: -107.103613 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -27.966 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: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -337.235348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.235348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.235348 (E_RNA) where: Base-Base interactions energy: -229.940 where: short stacking energy: -95.006 Base-Backbone interact. energy: 1.050 local terms energy: -108.345995 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -335.025099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.025099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.025099 (E_RNA) where: Base-Base interactions energy: -242.611 where: short stacking energy: -105.346 Base-Backbone interact. energy: -0.112 local terms energy: -92.301891 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -306.592514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.592514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.592514 (E_RNA) where: Base-Base interactions energy: -203.173 where: short stacking energy: -91.862 Base-Backbone interact. energy: -1.008 local terms energy: -102.411323 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -11.178 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -30.602 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: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -291.471473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.471473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.471473 (E_RNA) where: Base-Base interactions energy: -188.846 where: short stacking energy: -82.066 Base-Backbone interact. energy: -1.094 local terms energy: -101.530917 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -23.237 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: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -174.720121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.720121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.720121 (E_RNA) where: Base-Base interactions energy: -100.123 where: short stacking energy: -54.390 Base-Backbone interact. energy: -0.633 local terms energy: -73.964956 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -110.934165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.934165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.934165 (E_RNA) where: Base-Base interactions energy: -37.237 where: short stacking energy: -30.550 Base-Backbone interact. energy: -0.356 local terms energy: -73.341539 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -112.756525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.756525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.756525 (E_RNA) where: Base-Base interactions energy: -45.051 where: short stacking energy: -32.058 Base-Backbone interact. energy: -0.546 local terms energy: -67.158796 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -3.596 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -385.461683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.461683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.461683 (E_RNA) where: Base-Base interactions energy: -265.702 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.644 local terms energy: -119.116029 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -383.701770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.701770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.701770 (E_RNA) where: Base-Base interactions energy: -266.241 where: short stacking energy: -119.333 Base-Backbone interact. energy: -0.007 local terms energy: -117.453202 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -18.269 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: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -349.831292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.831292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.831292 (E_RNA) where: Base-Base interactions energy: -231.113 where: short stacking energy: -93.692 Base-Backbone interact. energy: -0.114 local terms energy: -118.604216 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -350.734281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.734281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.734281 (E_RNA) where: Base-Base interactions energy: -243.222 where: short stacking energy: -98.489 Base-Backbone interact. energy: 0.928 local terms energy: -108.440287 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -329.754486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.754486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.754486 (E_RNA) where: Base-Base interactions energy: -225.567 where: short stacking energy: -91.574 Base-Backbone interact. energy: -0.444 local terms energy: -103.744238 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -271.855712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.855712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.855712 (E_RNA) where: Base-Base interactions energy: -177.914 where: short stacking energy: -78.097 Base-Backbone interact. energy: 1.382 local terms energy: -95.323574 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -17.742 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: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -303.699543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.699543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.699543 (E_RNA) where: Base-Base interactions energy: -206.238 where: short stacking energy: -88.996 Base-Backbone interact. energy: -0.239 local terms energy: -97.223104 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -187.054782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.054782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.054782 (E_RNA) where: Base-Base interactions energy: -108.421 where: short stacking energy: -48.424 Base-Backbone interact. energy: -0.408 local terms energy: -78.226571 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -5.901 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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -128.859467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.859467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.859467 (E_RNA) where: Base-Base interactions energy: -40.417 where: short stacking energy: -37.141 Base-Backbone interact. energy: -0.829 local terms energy: -87.613751 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -155.708198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.708198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.708198 (E_RNA) where: Base-Base interactions energy: -75.196 where: short stacking energy: -41.886 Base-Backbone interact. energy: -0.303 local terms energy: -80.209267 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -391.614513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.614513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.614513 (E_RNA) where: Base-Base interactions energy: -269.610 where: short stacking energy: -111.816 Base-Backbone interact. energy: -0.443 local terms energy: -121.561746 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -19.030 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -391.491720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.491720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.491720 (E_RNA) where: Base-Base interactions energy: -264.027 where: short stacking energy: -124.344 Base-Backbone interact. energy: -0.611 local terms energy: -126.852830 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -18.091 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: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -342.589808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.589808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.589808 (E_RNA) where: Base-Base interactions energy: -228.351 where: short stacking energy: -98.243 Base-Backbone interact. energy: -0.269 local terms energy: -113.970063 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -31.545 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: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -335.648721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.648721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.648721 (E_RNA) where: Base-Base interactions energy: -231.217 where: short stacking energy: -102.891 Base-Backbone interact. energy: -0.545 local terms energy: -103.886911 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -332.527791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.527791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.527791 (E_RNA) where: Base-Base interactions energy: -241.847 where: short stacking energy: -83.094 Base-Backbone interact. energy: 0.370 local terms energy: -91.051033 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -28.413 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: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -350.070686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.070686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.070686 (E_RNA) where: Base-Base interactions energy: -242.010 where: short stacking energy: -107.034 Base-Backbone interact. energy: 1.487 local terms energy: -109.547952 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -267.619388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.619388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.619388 (E_RNA) where: Base-Base interactions energy: -174.022 where: short stacking energy: -78.988 Base-Backbone interact. energy: -0.633 local terms energy: -92.964067 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -200.907166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.907166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.907166 (E_RNA) where: Base-Base interactions energy: -107.776 where: short stacking energy: -61.760 Base-Backbone interact. energy: -0.436 local terms energy: -92.695103 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -18.566 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: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -112.996482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.996482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.996482 (E_RNA) where: Base-Base interactions energy: -36.137 where: short stacking energy: -34.835 Base-Backbone interact. energy: 0.399 local terms energy: -77.257762 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: 1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -110.397830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.397830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.397830 (E_RNA) where: Base-Base interactions energy: -41.876 where: short stacking energy: -41.876 Base-Backbone interact. energy: 1.996 local terms energy: -70.517834 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -396.091649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.091649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.091649 (E_RNA) where: Base-Base interactions energy: -274.104 where: short stacking energy: -122.427 Base-Backbone interact. energy: -0.002 local terms energy: -121.986044 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -383.119776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.119776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.119776 (E_RNA) where: Base-Base interactions energy: -260.508 where: short stacking energy: -112.947 Base-Backbone interact. energy: -0.009 local terms energy: -122.602775 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -349.335274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.335274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.335274 (E_RNA) where: Base-Base interactions energy: -230.562 where: short stacking energy: -95.990 Base-Backbone interact. energy: -0.043 local terms energy: -118.729990 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -30.908 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: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -342.493525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.493525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.493525 (E_RNA) where: Base-Base interactions energy: -234.030 where: short stacking energy: -95.077 Base-Backbone interact. energy: -0.831 local terms energy: -107.632437 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -360.865310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.865310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.865310 (E_RNA) where: Base-Base interactions energy: -247.703 where: short stacking energy: -110.325 Base-Backbone interact. energy: 0.111 local terms energy: -113.273885 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -325.507977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.507977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.507977 (E_RNA) where: Base-Base interactions energy: -219.676 where: short stacking energy: -94.065 Base-Backbone interact. energy: -0.888 local terms energy: -104.943909 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -26.802 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: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -282.288996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.288996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.288996 (E_RNA) where: Base-Base interactions energy: -176.896 where: short stacking energy: -77.132 Base-Backbone interact. energy: -0.417 local terms energy: -104.976252 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -181.168409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.168409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.168409 (E_RNA) where: Base-Base interactions energy: -95.406 where: short stacking energy: -44.029 Base-Backbone interact. energy: -0.775 local terms energy: -84.987520 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -12.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -113.259489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.259489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.259489 (E_RNA) where: Base-Base interactions energy: -40.562 where: short stacking energy: -36.640 Base-Backbone interact. energy: 1.103 local terms energy: -73.800432 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -127.987726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.987726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.987726 (E_RNA) where: Base-Base interactions energy: -45.736 where: short stacking energy: -41.038 Base-Backbone interact. energy: 0.307 local terms energy: -82.558605 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -5.957 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: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -392.000121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.000121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.000121 (E_RNA) where: Base-Base interactions energy: -273.536 where: short stacking energy: -123.221 Base-Backbone interact. energy: -0.296 local terms energy: -118.167962 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -19.613 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: 179 Temperature: 0.950000 Total energy: -381.991713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.991713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.991713 (E_RNA) where: Base-Base interactions energy: -259.278 where: short stacking energy: -104.502 Base-Backbone interact. energy: -0.083 local terms energy: -122.630503 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -20.083 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: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -348.408773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.408773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.408773 (E_RNA) where: Base-Base interactions energy: -225.321 where: short stacking energy: -100.563 Base-Backbone interact. energy: -0.562 local terms energy: -122.525573 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -14.658 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: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -371.019847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.019847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.019847 (E_RNA) where: Base-Base interactions energy: -252.174 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.315 local terms energy: -118.530200 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -35.687 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: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -315.982733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.982733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.982733 (E_RNA) where: Base-Base interactions energy: -218.078 where: short stacking energy: -89.258 Base-Backbone interact. energy: -0.838 local terms energy: -97.067268 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -24.157 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: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -275.877843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.877843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.877843 (E_RNA) where: Base-Base interactions energy: -185.141 where: short stacking energy: -81.833 Base-Backbone interact. energy: -0.827 local terms energy: -89.909911 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -23.373 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: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -324.583252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.583252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.583252 (E_RNA) where: Base-Base interactions energy: -228.318 where: short stacking energy: -82.829 Base-Backbone interact. energy: 0.635 local terms energy: -96.899788 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -181.180087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.180087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.180087 (E_RNA) where: Base-Base interactions energy: -99.841 where: short stacking energy: -57.337 Base-Backbone interact. energy: 1.064 local terms energy: -82.402568 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -115.981110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.981110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.981110 (E_RNA) where: Base-Base interactions energy: -40.466 where: short stacking energy: -27.488 Base-Backbone interact. energy: -0.252 local terms energy: -75.262936 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -107.121630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.121630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.121630 (E_RNA) where: Base-Base interactions energy: -34.071 where: short stacking energy: -34.071 Base-Backbone interact. energy: -0.212 local terms energy: -72.838630 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -382.051531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.051531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.051531 (E_RNA) where: Base-Base interactions energy: -258.953 where: short stacking energy: -104.255 Base-Backbone interact. energy: -0.029 local terms energy: -123.069906 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -30.993 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: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -376.519737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.519737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.519737 (E_RNA) where: Base-Base interactions energy: -251.397 where: short stacking energy: -108.005 Base-Backbone interact. energy: -1.416 local terms energy: -123.706868 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -18.647 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: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -375.770496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.770496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.770496 (E_RNA) where: Base-Base interactions energy: -257.977 where: short stacking energy: -122.856 Base-Backbone interact. energy: -0.001 local terms energy: -117.793066 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -16.705 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: 180 Temperature: 1.050000 Total energy: -347.107300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.107300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.107300 (E_RNA) where: Base-Base interactions energy: -239.407 where: short stacking energy: -100.172 Base-Backbone interact. energy: -0.136 local terms energy: -107.563537 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -329.888881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.888881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.888881 (E_RNA) where: Base-Base interactions energy: -226.098 where: short stacking energy: -90.564 Base-Backbone interact. energy: -0.145 local terms energy: -103.645961 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -309.592649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.592649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.592649 (E_RNA) where: Base-Base interactions energy: -196.206 where: short stacking energy: -94.207 Base-Backbone interact. energy: -1.180 local terms energy: -112.206044 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -308.248384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.248384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.248384 (E_RNA) where: Base-Base interactions energy: -208.575 where: short stacking energy: -90.627 Base-Backbone interact. energy: -0.909 local terms energy: -98.765055 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -26.973 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: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -163.665938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.665938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.665938 (E_RNA) where: Base-Base interactions energy: -82.748 where: short stacking energy: -40.125 Base-Backbone interact. energy: -0.067 local terms energy: -80.851071 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -10.368 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -115.114384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.114384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.114384 (E_RNA) where: Base-Base interactions energy: -49.352 where: short stacking energy: -46.006 Base-Backbone interact. energy: 0.006 local terms energy: -65.768659 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -108.688808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.688808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.688808 (E_RNA) where: Base-Base interactions energy: -46.913 where: short stacking energy: -40.039 Base-Backbone interact. energy: -0.295 local terms energy: -61.480557 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -11.185 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: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -395.101776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.101776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.101776 (E_RNA) where: Base-Base interactions energy: -265.700 where: short stacking energy: -114.011 Base-Backbone interact. energy: -0.570 local terms energy: -128.831988 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -391.342689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.342689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.342689 (E_RNA) where: Base-Base interactions energy: -261.075 where: short stacking energy: -121.023 Base-Backbone interact. energy: -0.012 local terms energy: -130.255882 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -37.143 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: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -374.300594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.300594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.300594 (E_RNA) where: Base-Base interactions energy: -254.522 where: short stacking energy: -113.815 Base-Backbone interact. energy: -0.003 local terms energy: -119.775844 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -35.155 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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -350.635733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.635733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.635733 (E_RNA) where: Base-Base interactions energy: -235.429 where: short stacking energy: -91.917 Base-Backbone interact. energy: -0.160 local terms energy: -115.046633 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -339.409645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.409645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.409645 (E_RNA) where: Base-Base interactions energy: -225.867 where: short stacking energy: -90.690 Base-Backbone interact. energy: -0.583 local terms energy: -112.958725 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -333.394850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.394850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.394850 (E_RNA) where: Base-Base interactions energy: -222.704 where: short stacking energy: -90.873 Base-Backbone interact. energy: -0.282 local terms energy: -110.408269 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -296.256283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.256283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.256283 (E_RNA) where: Base-Base interactions energy: -194.001 where: short stacking energy: -89.319 Base-Backbone interact. energy: -0.311 local terms energy: -101.944120 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -177.440176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.440176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.440176 (E_RNA) where: Base-Base interactions energy: -106.289 where: short stacking energy: -57.866 Base-Backbone interact. energy: 0.079 local terms energy: -71.229522 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -110.021491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.021491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.021491 (E_RNA) where: Base-Base interactions energy: -33.073 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.038 local terms energy: -76.911129 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -118.813606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.813606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.813606 (E_RNA) where: Base-Base interactions energy: -55.247 where: short stacking energy: -27.829 Base-Backbone interact. energy: 0.203 local terms energy: -63.769718 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -14.007 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: 182 Temperature: 0.900000 Total energy: -396.959965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.959965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.959965 (E_RNA) where: Base-Base interactions energy: -272.627 where: short stacking energy: -120.637 Base-Backbone interact. energy: -0.580 local terms energy: -123.753621 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -382.888236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.888236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.888236 (E_RNA) where: Base-Base interactions energy: -258.770 where: short stacking energy: -110.750 Base-Backbone interact. energy: -0.949 local terms energy: -123.169014 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -17.197 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: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -381.759194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.759194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.759194 (E_RNA) where: Base-Base interactions energy: -258.816 where: short stacking energy: -116.956 Base-Backbone interact. energy: -0.003 local terms energy: -122.940166 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -35.060 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: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -361.166390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.166390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.166390 (E_RNA) where: Base-Base interactions energy: -244.182 where: short stacking energy: -101.494 Base-Backbone interact. energy: 1.096 local terms energy: -118.080173 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -325.779442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.779442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.779442 (E_RNA) where: Base-Base interactions energy: -210.562 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.024 local terms energy: -115.193430 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -326.326169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.326169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.326169 (E_RNA) where: Base-Base interactions energy: -214.330 where: short stacking energy: -92.676 Base-Backbone interact. energy: -0.081 local terms energy: -111.915148 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -30.617 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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -292.131066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.131066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.131066 (E_RNA) where: Base-Base interactions energy: -191.982 where: short stacking energy: -88.228 Base-Backbone interact. energy: -0.549 local terms energy: -99.600350 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -15.750 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: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -180.472703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.472703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.472703 (E_RNA) where: Base-Base interactions energy: -110.556 where: short stacking energy: -56.501 Base-Backbone interact. energy: 0.252 local terms energy: -70.167932 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -112.447459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.447459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.447459 (E_RNA) where: Base-Base interactions energy: -30.762 where: short stacking energy: -27.838 Base-Backbone interact. energy: -0.298 local terms energy: -81.387990 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -1.381 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -101.601114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.601114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.601114 (E_RNA) where: Base-Base interactions energy: -30.536 where: short stacking energy: -25.831 Base-Backbone interact. energy: -1.209 local terms energy: -69.856281 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: 6.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -398.295067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.295067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.295067 (E_RNA) where: Base-Base interactions energy: -272.318 where: short stacking energy: -123.005 Base-Backbone interact. energy: -0.842 local terms energy: -125.135852 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -384.867930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.867930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.867930 (E_RNA) where: Base-Base interactions energy: -263.938 where: short stacking energy: -120.953 Base-Backbone interact. energy: -0.001 local terms energy: -120.928695 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -378.359274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.359274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.359274 (E_RNA) where: Base-Base interactions energy: -254.411 where: short stacking energy: -114.211 Base-Backbone interact. energy: -3.674 local terms energy: -120.273652 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -343.307828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.307828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.307828 (E_RNA) where: Base-Base interactions energy: -233.721 where: short stacking energy: -94.868 Base-Backbone interact. energy: -0.578 local terms energy: -109.009022 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -318.587645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.587645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.587645 (E_RNA) where: Base-Base interactions energy: -213.125 where: short stacking energy: -87.007 Base-Backbone interact. energy: -0.740 local terms energy: -104.722799 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -21.066 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: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -303.797275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.797275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.797275 (E_RNA) where: Base-Base interactions energy: -203.672 where: short stacking energy: -91.844 Base-Backbone interact. energy: -0.272 local terms energy: -99.853424 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -23.174 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: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -303.083762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.083762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.083762 (E_RNA) where: Base-Base interactions energy: -209.184 where: short stacking energy: -92.539 Base-Backbone interact. energy: -0.256 local terms energy: -93.643653 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -23.624 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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -191.446811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.446811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.446811 (E_RNA) where: Base-Base interactions energy: -114.593 where: short stacking energy: -57.513 Base-Backbone interact. energy: -0.742 local terms energy: -76.111615 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -155.275131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.275131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.275131 (E_RNA) where: Base-Base interactions energy: -88.436 where: short stacking energy: -43.450 Base-Backbone interact. energy: -0.386 local terms energy: -66.453271 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -4.282 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: 183 Temperature: 1.350000 Total energy: -109.810774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.810774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.810774 (E_RNA) where: Base-Base interactions energy: -37.866 where: short stacking energy: -37.866 Base-Backbone interact. energy: -0.069 local terms energy: -71.876546 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -395.497086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.497086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.497086 (E_RNA) where: Base-Base interactions energy: -272.233 where: short stacking energy: -121.341 Base-Backbone interact. energy: -0.042 local terms energy: -123.222154 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -393.658253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.658253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.658253 (E_RNA) where: Base-Base interactions energy: -263.828 where: short stacking energy: -117.804 Base-Backbone interact. energy: -0.009 local terms energy: -129.821440 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -389.182422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.182422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.182422 (E_RNA) where: Base-Base interactions energy: -261.711 where: short stacking energy: -116.346 Base-Backbone interact. energy: -0.008 local terms energy: -127.463446 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -339.202914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.202914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.202914 (E_RNA) where: Base-Base interactions energy: -233.838 where: short stacking energy: -96.520 Base-Backbone interact. energy: -0.187 local terms energy: -105.177472 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -324.375776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.375776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.375776 (E_RNA) where: Base-Base interactions energy: -211.069 where: short stacking energy: -91.362 Base-Backbone interact. energy: -0.801 local terms energy: -112.505931 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -26.043 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: 184 Temperature: 1.150000 Total energy: -306.542840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.542840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.542840 (E_RNA) where: Base-Base interactions energy: -210.648 where: short stacking energy: -90.187 Base-Backbone interact. energy: -0.578 local terms energy: -95.316957 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -8.125 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: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -305.332210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.332210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.332210 (E_RNA) where: Base-Base interactions energy: -201.823 where: short stacking energy: -82.758 Base-Backbone interact. energy: -0.628 local terms energy: -102.880745 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -183.162162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.162162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.162162 (E_RNA) where: Base-Base interactions energy: -96.479 where: short stacking energy: -52.721 Base-Backbone interact. energy: -0.055 local terms energy: -86.628525 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -115.239676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.239676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.239676 (E_RNA) where: Base-Base interactions energy: -40.152 where: short stacking energy: -41.501 Base-Backbone interact. energy: -0.805 local terms energy: -74.282803 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -112.619452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.619452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.619452 (E_RNA) where: Base-Base interactions energy: -37.369 where: short stacking energy: -24.824 Base-Backbone interact. energy: -0.628 local terms energy: -74.623087 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: 4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -391.809391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.809391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.809391 (E_RNA) where: Base-Base interactions energy: -268.133 where: short stacking energy: -120.411 Base-Backbone interact. energy: -0.180 local terms energy: -123.495539 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -393.024987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.024987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.024987 (E_RNA) where: Base-Base interactions energy: -269.531 where: short stacking energy: -125.718 Base-Backbone interact. energy: -0.514 local terms energy: -122.979596 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -372.570992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.570992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.570992 (E_RNA) where: Base-Base interactions energy: -250.217 where: short stacking energy: -117.853 Base-Backbone interact. energy: -0.079 local terms energy: -122.275757 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -39.104 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -349.157131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.157131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.157131 (E_RNA) where: Base-Base interactions energy: -233.168 where: short stacking energy: -94.946 Base-Backbone interact. energy: -0.356 local terms energy: -115.634010 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -324.318940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.318940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.318940 (E_RNA) where: Base-Base interactions energy: -226.325 where: short stacking energy: -93.685 Base-Backbone interact. energy: 0.130 local terms energy: -98.124130 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -307.063311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.063311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.063311 (E_RNA) where: Base-Base interactions energy: -208.456 where: short stacking energy: -79.094 Base-Backbone interact. energy: -0.199 local terms energy: -98.408498 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -296.070421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.070421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.070421 (E_RNA) where: Base-Base interactions energy: -195.472 where: short stacking energy: -84.260 Base-Backbone interact. energy: -0.094 local terms energy: -100.503844 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -28.226 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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -192.539061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.539061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.539061 (E_RNA) where: Base-Base interactions energy: -105.136 where: short stacking energy: -58.847 Base-Backbone interact. energy: -0.926 local terms energy: -86.477230 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -15.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -115.877858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.877858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.877858 (E_RNA) where: Base-Base interactions energy: -41.944 where: short stacking energy: -36.763 Base-Backbone interact. energy: 1.082 local terms energy: -75.016550 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -109.918128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.918128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.918128 (E_RNA) where: Base-Base interactions energy: -42.074 where: short stacking energy: -42.074 Base-Backbone interact. energy: 0.194 local terms energy: -68.037719 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: 1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -398.565205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.565205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.565205 (E_RNA) where: Base-Base interactions energy: -265.215 where: short stacking energy: -121.984 Base-Backbone interact. energy: -0.051 local terms energy: -133.298931 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -18.947 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: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -379.383131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.383131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.383131 (E_RNA) where: Base-Base interactions energy: -265.578 where: short stacking energy: -113.093 Base-Backbone interact. energy: 0.268 local terms energy: -114.072735 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -372.176585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.176585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.176585 (E_RNA) where: Base-Base interactions energy: -246.252 where: short stacking energy: -113.964 Base-Backbone interact. energy: -0.619 local terms energy: -125.305416 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -18.987 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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -342.959859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.959859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.959859 (E_RNA) where: Base-Base interactions energy: -239.852 where: short stacking energy: -91.059 Base-Backbone interact. energy: -0.775 local terms energy: -102.332034 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -299.909416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.909416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.909416 (E_RNA) where: Base-Base interactions energy: -203.327 where: short stacking energy: -85.639 Base-Backbone interact. energy: -0.022 local terms energy: -96.560499 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -328.677116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.677116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.677116 (E_RNA) where: Base-Base interactions energy: -222.262 where: short stacking energy: -98.837 Base-Backbone interact. energy: -0.052 local terms energy: -106.363885 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -219.411576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.411576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.411576 (E_RNA) where: Base-Base interactions energy: -118.085 where: short stacking energy: -73.006 Base-Backbone interact. energy: -0.339 local terms energy: -100.987931 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -278.331098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.331098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.331098 (E_RNA) where: Base-Base interactions energy: -188.214 where: short stacking energy: -78.246 Base-Backbone interact. energy: -1.454 local terms energy: -88.663683 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -12.228 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: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -120.505618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.505618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.505618 (E_RNA) where: Base-Base interactions energy: -55.463 where: short stacking energy: -27.960 Base-Backbone interact. energy: -0.332 local terms energy: -64.710176 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: 0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -107.385890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.385890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.385890 (E_RNA) where: Base-Base interactions energy: -30.412 where: short stacking energy: -25.415 Base-Backbone interact. energy: -0.746 local terms energy: -76.227571 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -398.513350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.513350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.513350 (E_RNA) where: Base-Base interactions energy: -275.378 where: short stacking energy: -123.027 Base-Backbone interact. energy: -0.155 local terms energy: -122.980393 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -385.559340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.559340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.559340 (E_RNA) where: Base-Base interactions energy: -263.446 where: short stacking energy: -121.893 Base-Backbone interact. energy: 0.347 local terms energy: -122.459980 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -377.148387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.148387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.148387 (E_RNA) where: Base-Base interactions energy: -255.563 where: short stacking energy: -116.724 Base-Backbone interact. energy: -0.099 local terms energy: -121.485932 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -340.573205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.573205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.573205 (E_RNA) where: Base-Base interactions energy: -233.564 where: short stacking energy: -107.031 Base-Backbone interact. energy: -0.214 local terms energy: -106.795265 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -26.774 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: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -304.879731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.879731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.879731 (E_RNA) where: Base-Base interactions energy: -195.201 where: short stacking energy: -87.388 Base-Backbone interact. energy: -0.005 local terms energy: -109.673663 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -316.426301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.426301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.426301 (E_RNA) where: Base-Base interactions energy: -217.060 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.354 local terms energy: -99.011627 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -24.846 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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -195.806625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.806625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.806625 (E_RNA) where: Base-Base interactions energy: -104.738 where: short stacking energy: -62.925 Base-Backbone interact. energy: -0.186 local terms energy: -90.882785 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -233.668029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.668029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.668029 (E_RNA) where: Base-Base interactions energy: -158.142 where: short stacking energy: -68.436 Base-Backbone interact. energy: -0.717 local terms energy: -74.809259 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -120.703036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.703036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.703036 (E_RNA) where: Base-Base interactions energy: -38.472 where: short stacking energy: -31.185 Base-Backbone interact. energy: -0.217 local terms energy: -82.014198 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -114.521964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.521964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.521964 (E_RNA) where: Base-Base interactions energy: -43.380 where: short stacking energy: -38.026 Base-Backbone interact. energy: -0.228 local terms energy: -70.913553 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -379.473249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.473249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.473249 (E_RNA) where: Base-Base interactions energy: -257.145 where: short stacking energy: -109.277 Base-Backbone interact. energy: -0.586 local terms energy: -121.742051 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -33.514 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: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -378.435076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.435076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.435076 (E_RNA) where: Base-Base interactions energy: -251.641 where: short stacking energy: -107.413 Base-Backbone interact. energy: -1.184 local terms energy: -125.609664 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -18.085 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: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -375.859898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.859898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.859898 (E_RNA) where: Base-Base interactions energy: -257.783 where: short stacking energy: -113.685 Base-Backbone interact. energy: 0.121 local terms energy: -118.197044 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -350.649364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.649364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.649364 (E_RNA) where: Base-Base interactions energy: -233.879 where: short stacking energy: -99.212 Base-Backbone interact. energy: -0.267 local terms energy: -116.503273 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -30.255 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: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -319.806633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.806633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.806633 (E_RNA) where: Base-Base interactions energy: -216.205 where: short stacking energy: -93.027 Base-Backbone interact. energy: -0.457 local terms energy: -103.143929 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -314.110713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.110713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.110713 (E_RNA) where: Base-Base interactions energy: -209.919 where: short stacking energy: -79.531 Base-Backbone interact. energy: -0.450 local terms energy: -103.741901 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -286.757036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.757036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.757036 (E_RNA) where: Base-Base interactions energy: -186.869 where: short stacking energy: -86.599 Base-Backbone interact. energy: 0.182 local terms energy: -100.070609 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -24.768 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: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -188.016815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.016815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.016815 (E_RNA) where: Base-Base interactions energy: -99.223 where: short stacking energy: -51.103 Base-Backbone interact. energy: -0.397 local terms energy: -88.396867 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -16.415 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: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -113.841892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.841892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.841892 (E_RNA) where: Base-Base interactions energy: -41.123 where: short stacking energy: -35.412 Base-Backbone interact. energy: -1.119 local terms energy: -71.600626 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -115.763593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.763593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.763593 (E_RNA) where: Base-Base interactions energy: -50.348 where: short stacking energy: -38.248 Base-Backbone interact. energy: -0.228 local terms energy: -65.187832 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -9.585 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: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -397.081531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.081531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.081531 (E_RNA) where: Base-Base interactions energy: -263.997 where: short stacking energy: -120.136 Base-Backbone interact. energy: -0.034 local terms energy: -133.050139 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -379.297713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.297713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.297713 (E_RNA) where: Base-Base interactions energy: -262.692 where: short stacking energy: -116.567 Base-Backbone interact. energy: -0.022 local terms energy: -116.583593 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -376.318840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.318840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.318840 (E_RNA) where: Base-Base interactions energy: -256.575 where: short stacking energy: -117.618 Base-Backbone interact. energy: 0.121 local terms energy: -119.865385 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -30.807 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: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -335.832542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.832542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.832542 (E_RNA) where: Base-Base interactions energy: -233.723 where: short stacking energy: -85.945 Base-Backbone interact. energy: -0.431 local terms energy: -101.678450 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -319.303831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.303831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.303831 (E_RNA) where: Base-Base interactions energy: -228.525 where: short stacking energy: -91.060 Base-Backbone interact. energy: -0.892 local terms energy: -89.887556 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -297.679589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.679589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.679589 (E_RNA) where: Base-Base interactions energy: -197.499 where: short stacking energy: -84.896 Base-Backbone interact. energy: -0.010 local terms energy: -100.171013 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -17.147 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: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -307.694030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.694030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.694030 (E_RNA) where: Base-Base interactions energy: -197.787 where: short stacking energy: -76.330 Base-Backbone interact. energy: -0.615 local terms energy: -109.292009 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -19.050 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: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -248.105747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.105747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.105747 (E_RNA) where: Base-Base interactions energy: -160.020 where: short stacking energy: -80.292 Base-Backbone interact. energy: -0.041 local terms energy: -88.045191 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -16.974 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: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -113.931939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.931939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.931939 (E_RNA) where: Base-Base interactions energy: -45.967 where: short stacking energy: -45.937 Base-Backbone interact. energy: -0.536 local terms energy: -67.428654 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -103.832258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.832258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.832258 (E_RNA) where: Base-Base interactions energy: -35.565 where: short stacking energy: -33.138 Base-Backbone interact. energy: 1.485 local terms energy: -69.752434 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -13.324 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -390.673968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.673968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.673968 (E_RNA) where: Base-Base interactions energy: -266.227 where: short stacking energy: -123.761 Base-Backbone interact. energy: -1.612 local terms energy: -122.834430 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -38.422 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: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -377.827763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.827763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.827763 (E_RNA) where: Base-Base interactions energy: -257.269 where: short stacking energy: -115.346 Base-Backbone interact. energy: -0.060 local terms energy: -120.499004 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -377.740910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.740910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.740910 (E_RNA) where: Base-Base interactions energy: -256.413 where: short stacking energy: -117.329 Base-Backbone interact. energy: -0.001 local terms energy: -121.326931 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -354.776138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.776138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.776138 (E_RNA) where: Base-Base interactions energy: -244.344 where: short stacking energy: -92.515 Base-Backbone interact. energy: -0.305 local terms energy: -110.126870 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -311.192682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.192682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.192682 (E_RNA) where: Base-Base interactions energy: -200.993 where: short stacking energy: -92.067 Base-Backbone interact. energy: -0.759 local terms energy: -109.440709 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -318.731685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.731685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.731685 (E_RNA) where: Base-Base interactions energy: -217.177 where: short stacking energy: -86.650 Base-Backbone interact. energy: -0.697 local terms energy: -100.857714 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -24.255 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: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -308.805822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.805822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.805822 (E_RNA) where: Base-Base interactions energy: -195.766 where: short stacking energy: -81.667 Base-Backbone interact. energy: -0.049 local terms energy: -112.991297 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -201.906467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.906467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.906467 (E_RNA) where: Base-Base interactions energy: -105.805 where: short stacking energy: -65.361 Base-Backbone interact. energy: -0.012 local terms energy: -96.088771 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -111.947599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.947599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.947599 (E_RNA) where: Base-Base interactions energy: -39.636 where: short stacking energy: -30.988 Base-Backbone interact. energy: -0.345 local terms energy: -71.966810 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: 1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -104.362133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.362133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.362133 (E_RNA) where: Base-Base interactions energy: -38.142 where: short stacking energy: -32.242 Base-Backbone interact. energy: -0.267 local terms energy: -65.953263 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -389.445748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.445748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.445748 (E_RNA) where: Base-Base interactions energy: -263.651 where: short stacking energy: -116.520 Base-Backbone interact. energy: -0.999 local terms energy: -124.796337 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -383.946930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.946930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.946930 (E_RNA) where: Base-Base interactions energy: -259.905 where: short stacking energy: -121.932 Base-Backbone interact. energy: -0.002 local terms energy: -124.040474 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -377.328677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.328677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.328677 (E_RNA) where: Base-Base interactions energy: -257.326 where: short stacking energy: -117.546 Base-Backbone interact. energy: -0.018 local terms energy: -119.985012 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -35.176 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: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -343.147712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.147712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.147712 (E_RNA) where: Base-Base interactions energy: -236.304 where: short stacking energy: -91.511 Base-Backbone interact. energy: -0.319 local terms energy: -106.524581 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -317.246733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.246733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.246733 (E_RNA) where: Base-Base interactions energy: -206.316 where: short stacking energy: -77.558 Base-Backbone interact. energy: -0.575 local terms energy: -110.355593 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -24.557 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -321.158018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.158018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.158018 (E_RNA) where: Base-Base interactions energy: -227.165 where: short stacking energy: -97.722 Base-Backbone interact. energy: -0.002 local terms energy: -93.991769 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -29.989 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: 191 Temperature: 1.200000 Total energy: -322.520403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.520403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.520403 (E_RNA) where: Base-Base interactions energy: -219.513 where: short stacking energy: -86.442 Base-Backbone interact. energy: -0.413 local terms energy: -102.594083 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -21.591 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: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -181.440755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.440755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.440755 (E_RNA) where: Base-Base interactions energy: -84.334 where: short stacking energy: -41.055 Base-Backbone interact. energy: -0.489 local terms energy: -96.617311 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -116.070990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.070990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.070990 (E_RNA) where: Base-Base interactions energy: -51.239 where: short stacking energy: -26.066 Base-Backbone interact. energy: 0.537 local terms energy: -65.369129 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -17.556 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: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -100.527162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.527162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.527162 (E_RNA) where: Base-Base interactions energy: -29.927 where: short stacking energy: -19.594 Base-Backbone interact. energy: -0.209 local terms energy: -70.391490 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: 3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -399.014342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.014342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.014342 (E_RNA) where: Base-Base interactions energy: -267.212 where: short stacking energy: -129.109 Base-Backbone interact. energy: -0.590 local terms energy: -131.212457 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -385.564117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.564117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.564117 (E_RNA) where: Base-Base interactions energy: -262.557 where: short stacking energy: -115.915 Base-Backbone interact. energy: -0.285 local terms energy: -122.722822 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -348.146986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.146986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.146986 (E_RNA) where: Base-Base interactions energy: -238.418 where: short stacking energy: -94.941 Base-Backbone interact. energy: -0.116 local terms energy: -109.612288 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -380.299119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.299119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.299119 (E_RNA) where: Base-Base interactions energy: -259.120 where: short stacking energy: -115.392 Base-Backbone interact. energy: -0.010 local terms energy: -121.169156 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -35.774 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: 192 Temperature: 1.100000 Total energy: -320.824253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.824253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.824253 (E_RNA) where: Base-Base interactions energy: -206.946 where: short stacking energy: -88.072 Base-Backbone interact. energy: -0.012 local terms energy: -113.866138 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -27.961 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: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -298.950352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.950352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.950352 (E_RNA) where: Base-Base interactions energy: -193.341 where: short stacking energy: -89.422 Base-Backbone interact. energy: -0.689 local terms energy: -104.920397 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -320.453441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.453441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.453441 (E_RNA) where: Base-Base interactions energy: -215.747 where: short stacking energy: -97.942 Base-Backbone interact. energy: -0.157 local terms energy: -104.548786 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -29.351 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: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -204.648741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.648741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.648741 (E_RNA) where: Base-Base interactions energy: -131.071 where: short stacking energy: -57.037 Base-Backbone interact. energy: -0.181 local terms energy: -73.396413 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -120.354111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.354111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.354111 (E_RNA) where: Base-Base interactions energy: -48.288 where: short stacking energy: -45.820 Base-Backbone interact. energy: -0.510 local terms energy: -71.556675 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -3.395 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: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -108.470878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.470878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.470878 (E_RNA) where: Base-Base interactions energy: -38.666 where: short stacking energy: -30.435 Base-Backbone interact. energy: -0.356 local terms energy: -69.448665 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -396.907495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.907495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.907495 (E_RNA) where: Base-Base interactions energy: -271.754 where: short stacking energy: -124.586 Base-Backbone interact. energy: -0.090 local terms energy: -125.063454 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -38.602 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: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -385.575945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.575945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.575945 (E_RNA) where: Base-Base interactions energy: -262.025 where: short stacking energy: -120.555 Base-Backbone interact. energy: -0.157 local terms energy: -123.393665 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -340.064102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.064102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.064102 (E_RNA) where: Base-Base interactions energy: -230.554 where: short stacking energy: -95.742 Base-Backbone interact. energy: 0.886 local terms energy: -110.395750 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -30.558 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: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -323.214555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.214555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.214555 (E_RNA) where: Base-Base interactions energy: -211.628 where: short stacking energy: -96.175 Base-Backbone interact. energy: -0.740 local terms energy: -110.846859 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -358.873346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.873346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.873346 (E_RNA) where: Base-Base interactions energy: -244.365 where: short stacking energy: -106.546 Base-Backbone interact. energy: -0.004 local terms energy: -114.504019 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -327.195201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.195201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.195201 (E_RNA) where: Base-Base interactions energy: -224.994 where: short stacking energy: -89.747 Base-Backbone interact. energy: -0.886 local terms energy: -101.315257 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -11.066 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: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -327.356451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.356451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.356451 (E_RNA) where: Base-Base interactions energy: -207.667 where: short stacking energy: -94.035 Base-Backbone interact. energy: -0.149 local terms energy: -119.540487 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -28.303 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: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -180.657382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.657382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.657382 (E_RNA) where: Base-Base interactions energy: -101.998 where: short stacking energy: -45.269 Base-Backbone interact. energy: -0.819 local terms energy: -77.840368 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -10.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -111.009896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.009896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.009896 (E_RNA) where: Base-Base interactions energy: -42.754 where: short stacking energy: -42.754 Base-Backbone interact. energy: -0.040 local terms energy: -68.215452 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -11.277 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: 193 Temperature: 1.350000 Total energy: -98.337516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.337516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.337516 (E_RNA) where: Base-Base interactions energy: -29.781 where: short stacking energy: -27.862 Base-Backbone interact. energy: -0.278 local terms energy: -68.278531 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: 3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -400.310291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.310291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.310291 (E_RNA) where: Base-Base interactions energy: -271.475 where: short stacking energy: -119.685 Base-Backbone interact. energy: -0.003 local terms energy: -128.832816 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -384.922498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.922498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.922498 (E_RNA) where: Base-Base interactions energy: -260.572 where: short stacking energy: -117.310 Base-Backbone interact. energy: -1.463 local terms energy: -122.887353 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -333.832681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.832681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.832681 (E_RNA) where: Base-Base interactions energy: -226.973 where: short stacking energy: -92.360 Base-Backbone interact. energy: -0.273 local terms energy: -106.586059 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -16.445 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: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -333.389938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.389938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.389938 (E_RNA) where: Base-Base interactions energy: -211.859 where: short stacking energy: -90.641 Base-Backbone interact. energy: -0.053 local terms energy: -121.477373 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -336.880506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.880506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.880506 (E_RNA) where: Base-Base interactions energy: -235.651 where: short stacking energy: -95.402 Base-Backbone interact. energy: -0.381 local terms energy: -100.848972 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -26.335 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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -353.589501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.589501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.589501 (E_RNA) where: Base-Base interactions energy: -241.505 where: short stacking energy: -107.434 Base-Backbone interact. energy: -1.283 local terms energy: -110.801874 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -29.950 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: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -302.325642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.325642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.325642 (E_RNA) where: Base-Base interactions energy: -200.541 where: short stacking energy: -83.756 Base-Backbone interact. energy: -1.295 local terms energy: -100.489802 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -204.136368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.136368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.136368 (E_RNA) where: Base-Base interactions energy: -118.953 where: short stacking energy: -58.344 Base-Backbone interact. energy: -0.541 local terms energy: -84.642123 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -109.460883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.460883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.460883 (E_RNA) where: Base-Base interactions energy: -32.359 where: short stacking energy: -31.761 Base-Backbone interact. energy: -0.757 local terms energy: -76.344237 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -117.967064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.967064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.967064 (E_RNA) where: Base-Base interactions energy: -49.407 where: short stacking energy: -45.676 Base-Backbone interact. energy: -0.054 local terms energy: -68.506754 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -396.643060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.643060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.643060 (E_RNA) where: Base-Base interactions energy: -267.473 where: short stacking energy: -126.009 Base-Backbone interact. energy: -0.012 local terms energy: -129.157894 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -16.059 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -389.240982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.240982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.240982 (E_RNA) where: Base-Base interactions energy: -266.164 where: short stacking energy: -126.368 Base-Backbone interact. energy: -0.192 local terms energy: -122.884960 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -357.566602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.566602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.566602 (E_RNA) where: Base-Base interactions energy: -245.031 where: short stacking energy: -101.510 Base-Backbone interact. energy: -0.965 local terms energy: -111.570162 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -18.792 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: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -335.935572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.935572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.935572 (E_RNA) where: Base-Base interactions energy: -216.885 where: short stacking energy: -96.053 Base-Backbone interact. energy: -0.037 local terms energy: -119.013153 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -34.154 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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -339.313354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.313354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.313354 (E_RNA) where: Base-Base interactions energy: -234.242 where: short stacking energy: -97.692 Base-Backbone interact. energy: -1.202 local terms energy: -103.869282 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -349.388623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.388623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.388623 (E_RNA) where: Base-Base interactions energy: -247.350 where: short stacking energy: -107.553 Base-Backbone interact. energy: -0.187 local terms energy: -101.851630 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -286.469136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.469136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.469136 (E_RNA) where: Base-Base interactions energy: -175.549 where: short stacking energy: -84.210 Base-Backbone interact. energy: -0.341 local terms energy: -110.579437 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -129.059715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.059715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.059715 (E_RNA) where: Base-Base interactions energy: -47.505 where: short stacking energy: -38.674 Base-Backbone interact. energy: -0.293 local terms energy: -81.261521 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: 0.321 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: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -192.841377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.841377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.841377 (E_RNA) where: Base-Base interactions energy: -117.381 where: short stacking energy: -54.060 Base-Backbone interact. energy: -0.334 local terms energy: -75.127172 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -17.395 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: 195 Temperature: 1.350000 Total energy: -107.904527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.904527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.904527 (E_RNA) where: Base-Base interactions energy: -34.974 where: short stacking energy: -30.306 Base-Backbone interact. energy: -0.045 local terms energy: -72.885834 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: 4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -384.352914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.352914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.352914 (E_RNA) where: Base-Base interactions energy: -264.660 where: short stacking energy: -119.329 Base-Backbone interact. energy: -0.130 local terms energy: -119.563234 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -19.572 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: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -384.883277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.883277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.883277 (E_RNA) where: Base-Base interactions energy: -262.017 where: short stacking energy: -115.233 Base-Backbone interact. energy: -0.706 local terms energy: -122.160979 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -35.668 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: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -345.025622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.025622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.025622 (E_RNA) where: Base-Base interactions energy: -226.633 where: short stacking energy: -101.957 Base-Backbone interact. energy: 0.064 local terms energy: -118.457417 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -27.450 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: 196 Temperature: 1.050000 Total energy: -329.831928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.831928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.831928 (E_RNA) where: Base-Base interactions energy: -223.625 where: short stacking energy: -94.023 Base-Backbone interact. energy: -0.654 local terms energy: -105.552808 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -29.463 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: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -346.633806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.633806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.633806 (E_RNA) where: Base-Base interactions energy: -241.500 where: short stacking energy: -108.697 Base-Backbone interact. energy: -0.011 local terms energy: -105.122988 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -325.136820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.136820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.136820 (E_RNA) where: Base-Base interactions energy: -214.204 where: short stacking energy: -89.085 Base-Backbone interact. energy: -0.028 local terms energy: -110.904857 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -32.488 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: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -289.494032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.494032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.494032 (E_RNA) where: Base-Base interactions energy: -186.955 where: short stacking energy: -93.878 Base-Backbone interact. energy: -0.062 local terms energy: -102.476995 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -113.605028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.605028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.605028 (E_RNA) where: Base-Base interactions energy: -30.723 where: short stacking energy: -26.575 Base-Backbone interact. energy: -0.145 local terms energy: -82.736969 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -8.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -180.384499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.384499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.384499 (E_RNA) where: Base-Base interactions energy: -105.127 where: short stacking energy: -46.597 Base-Backbone interact. energy: 0.199 local terms energy: -75.457091 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -8.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -114.433884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.433884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.433884 (E_RNA) where: Base-Base interactions energy: -44.911 where: short stacking energy: -35.147 Base-Backbone interact. energy: -0.031 local terms energy: -69.491426 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -394.162178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.162178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.162178 (E_RNA) where: Base-Base interactions energy: -268.269 where: short stacking energy: -113.460 Base-Backbone interact. energy: 0.141 local terms energy: -126.033306 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -380.774678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.774678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.774678 (E_RNA) where: Base-Base interactions energy: -252.343 where: short stacking energy: -114.850 Base-Backbone interact. energy: -0.496 local terms energy: -127.935474 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -342.462346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.462346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.462346 (E_RNA) where: Base-Base interactions energy: -230.942 where: short stacking energy: -99.341 Base-Backbone interact. energy: -0.165 local terms energy: -111.355430 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -354.564404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.564404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.564404 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -106.364 Base-Backbone interact. energy: -0.020 local terms energy: -113.745981 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -325.803727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.803727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.803727 (E_RNA) where: Base-Base interactions energy: -229.166 where: short stacking energy: -100.045 Base-Backbone interact. energy: -0.624 local terms energy: -96.013443 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -327.881387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.881387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.881387 (E_RNA) where: Base-Base interactions energy: -230.510 where: short stacking energy: -97.739 Base-Backbone interact. energy: -0.348 local terms energy: -97.023495 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -277.396672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.396672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.396672 (E_RNA) where: Base-Base interactions energy: -177.100 where: short stacking energy: -70.361 Base-Backbone interact. energy: -0.684 local terms energy: -99.613007 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -182.917448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.917448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.917448 (E_RNA) where: Base-Base interactions energy: -107.675 where: short stacking energy: -53.207 Base-Backbone interact. energy: -0.080 local terms energy: -75.162864 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -115.121362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.121362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.121362 (E_RNA) where: Base-Base interactions energy: -45.796 where: short stacking energy: -31.983 Base-Backbone interact. energy: -0.269 local terms energy: -69.056230 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: 8.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -127.321204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.321204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.321204 (E_RNA) where: Base-Base interactions energy: -63.534 where: short stacking energy: -49.833 Base-Backbone interact. energy: -0.303 local terms energy: -63.484288 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -1.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -395.697355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.697355 (E_RNA) where: Base-Base interactions energy: -272.847 where: short stacking energy: -121.488 Base-Backbone interact. energy: -0.000 local terms energy: -122.850387 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -17.662 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -384.911906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.911906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.911906 (E_RNA) where: Base-Base interactions energy: -263.375 where: short stacking energy: -120.108 Base-Backbone interact. energy: -0.039 local terms energy: -121.497612 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -39.234 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: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -356.703088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.703088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.703088 (E_RNA) where: Base-Base interactions energy: -240.072 where: short stacking energy: -111.425 Base-Backbone interact. energy: -0.170 local terms energy: -116.461754 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -344.552136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.552136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.552136 (E_RNA) where: Base-Base interactions energy: -238.133 where: short stacking energy: -87.888 Base-Backbone interact. energy: -0.624 local terms energy: -105.795030 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -28.090 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: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -341.720394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.720394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.720394 (E_RNA) where: Base-Base interactions energy: -229.487 where: short stacking energy: -98.863 Base-Backbone interact. energy: -0.100 local terms energy: -112.133648 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -313.353127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.353127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.353127 (E_RNA) where: Base-Base interactions energy: -212.750 where: short stacking energy: -92.206 Base-Backbone interact. energy: -0.312 local terms energy: -100.292032 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -248.675636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.675636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.675636 (E_RNA) where: Base-Base interactions energy: -160.016 where: short stacking energy: -57.740 Base-Backbone interact. energy: -1.031 local terms energy: -87.627994 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -12.600 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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -238.480740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.480740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.480740 (E_RNA) where: Base-Base interactions energy: -155.364 where: short stacking energy: -75.650 Base-Backbone interact. energy: -0.194 local terms energy: -82.922281 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -11.019 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -123.136811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.136811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.136811 (E_RNA) where: Base-Base interactions energy: -52.489 where: short stacking energy: -34.040 Base-Backbone interact. energy: -0.417 local terms energy: -70.231083 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: 0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -115.932723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.932723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.932723 (E_RNA) where: Base-Base interactions energy: -43.886 where: short stacking energy: -42.694 Base-Backbone interact. energy: -0.600 local terms energy: -71.447465 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -1.648 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -394.276613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.276613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.276613 (E_RNA) where: Base-Base interactions energy: -267.213 where: short stacking energy: -121.108 Base-Backbone interact. energy: -0.405 local terms energy: -126.659183 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -15.997 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: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -384.912660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.912660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.912660 (E_RNA) where: Base-Base interactions energy: -263.857 where: short stacking energy: -121.720 Base-Backbone interact. energy: -0.013 local terms energy: -121.042838 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -376.814622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.814622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.814622 (E_RNA) where: Base-Base interactions energy: -253.505 where: short stacking energy: -117.758 Base-Backbone interact. energy: -0.012 local terms energy: -123.298079 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -356.604097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.604097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.604097 (E_RNA) where: Base-Base interactions energy: -234.061 where: short stacking energy: -100.091 Base-Backbone interact. energy: -0.014 local terms energy: -122.529096 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -33.495 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: 199 Temperature: 1.100000 Total energy: -324.145154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.145154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.145154 (E_RNA) where: Base-Base interactions energy: -221.512 where: short stacking energy: -91.276 Base-Backbone interact. energy: -0.002 local terms energy: -102.631188 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -27.442 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -315.222980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.222980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.222980 (E_RNA) where: Base-Base interactions energy: -207.261 where: short stacking energy: -73.084 Base-Backbone interact. energy: -0.064 local terms energy: -107.898467 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -23.605 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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -253.949792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.949792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.949792 (E_RNA) where: Base-Base interactions energy: -149.292 where: short stacking energy: -64.615 Base-Backbone interact. energy: -0.312 local terms energy: -104.346035 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -238.731265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.731265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.731265 (E_RNA) where: Base-Base interactions energy: -136.300 where: short stacking energy: -72.985 Base-Backbone interact. energy: -1.118 local terms energy: -101.313872 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -119.464522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.464522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.464522 (E_RNA) where: Base-Base interactions energy: -47.370 where: short stacking energy: -30.435 Base-Backbone interact. energy: -0.539 local terms energy: -71.555041 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -9.979 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -0.542 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: 199 Temperature: 1.350000 Total energy: -106.594726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.594726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.594726 (E_RNA) where: Base-Base interactions energy: -39.780 where: short stacking energy: -32.739 Base-Backbone interact. energy: 1.258 local terms energy: -68.072141 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -9.029 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: 200 Temperature: 0.900000 Total energy: -388.448264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.448264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.448264 (E_RNA) where: Base-Base interactions energy: -262.108 where: short stacking energy: -120.611 Base-Backbone interact. energy: -0.002 local terms energy: -126.339171 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -39.043 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: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -382.668801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.668801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.668801 (E_RNA) where: Base-Base interactions energy: -257.766 where: short stacking energy: -115.561 Base-Backbone interact. energy: -0.308 local terms energy: -124.594568 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -349.618011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.618011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.618011 (E_RNA) where: Base-Base interactions energy: -236.548 where: short stacking energy: -101.997 Base-Backbone interact. energy: -0.176 local terms energy: -112.894821 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -367.045458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.045458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.045458 (E_RNA) where: Base-Base interactions energy: -257.745 where: short stacking energy: -115.851 Base-Backbone interact. energy: -0.100 local terms energy: -109.199981 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -331.735182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.735182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.735182 (E_RNA) where: Base-Base interactions energy: -231.011 where: short stacking energy: -99.414 Base-Backbone interact. energy: -0.467 local terms energy: -100.256706 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -24.831 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: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -315.491911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.491911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.491911 (E_RNA) where: Base-Base interactions energy: -214.417 where: short stacking energy: -88.414 Base-Backbone interact. energy: -0.076 local terms energy: -100.998656 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -21.700 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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -242.960534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.960534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.960534 (E_RNA) where: Base-Base interactions energy: -158.526 where: short stacking energy: -76.020 Base-Backbone interact. energy: -0.229 local terms energy: -84.205673 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -19.572 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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -246.451726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.451726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.451726 (E_RNA) where: Base-Base interactions energy: -156.032 where: short stacking energy: -79.419 Base-Backbone interact. energy: 0.746 local terms energy: -91.165877 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -138.891422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.891422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.891422 (E_RNA) where: Base-Base interactions energy: -61.399 where: short stacking energy: -50.017 Base-Backbone interact. energy: -0.091 local terms energy: -77.402079 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -7.055 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: 200 Temperature: 1.350000 Total energy: -118.662847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.662847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.662847 (E_RNA) where: Base-Base interactions energy: -45.102 where: short stacking energy: -29.457 Base-Backbone interact. energy: -0.275 local terms energy: -73.285970 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -387.685838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.685838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.685838 (E_RNA) where: Base-Base interactions energy: -266.190 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.503 local terms energy: -120.992049 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -381.363415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.363415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.363415 (E_RNA) where: Base-Base interactions energy: -253.181 where: short stacking energy: -115.811 Base-Backbone interact. energy: -0.505 local terms energy: -127.677182 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -16.965 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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -341.251893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.251893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.251893 (E_RNA) where: Base-Base interactions energy: -241.639 where: short stacking energy: -103.979 Base-Backbone interact. energy: -0.607 local terms energy: -99.005746 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -31.204 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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -340.646449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.646449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.646449 (E_RNA) where: Base-Base interactions energy: -228.291 where: short stacking energy: -94.046 Base-Backbone interact. energy: -0.197 local terms energy: -112.158487 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -22.979 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: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -356.272977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.272977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.272977 (E_RNA) where: Base-Base interactions energy: -243.412 where: short stacking energy: -102.760 Base-Backbone interact. energy: -0.143 local terms energy: -112.717634 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -327.083074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.083074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.083074 (E_RNA) where: Base-Base interactions energy: -220.553 where: short stacking energy: -89.602 Base-Backbone interact. energy: -0.641 local terms energy: -105.889068 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -16.907 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: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -261.904271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.904271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.904271 (E_RNA) where: Base-Base interactions energy: -175.494 where: short stacking energy: -83.863 Base-Backbone interact. energy: -0.107 local terms energy: -86.303268 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -245.116097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.116097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.116097 (E_RNA) where: Base-Base interactions energy: -176.068 where: short stacking energy: -63.448 Base-Backbone interact. energy: -1.176 local terms energy: -67.872640 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -117.410720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.410720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.410720 (E_RNA) where: Base-Base interactions energy: -38.066 where: short stacking energy: -32.910 Base-Backbone interact. energy: -0.238 local terms energy: -79.106229 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -6.040 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: 201 Temperature: 1.350000 Total energy: -108.135131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.135131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.135131 (E_RNA) where: Base-Base interactions energy: -40.189 where: short stacking energy: -38.901 Base-Backbone interact. energy: -0.226 local terms energy: -67.720331 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: 1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -392.720949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.720949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.720949 (E_RNA) where: Base-Base interactions energy: -259.528 where: short stacking energy: -122.014 Base-Backbone interact. energy: -0.072 local terms energy: -133.120248 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -387.794009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.794009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.794009 (E_RNA) where: Base-Base interactions energy: -258.727 where: short stacking energy: -118.592 Base-Backbone interact. energy: -0.451 local terms energy: -128.615355 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -353.602105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.602105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.602105 (E_RNA) where: Base-Base interactions energy: -243.283 where: short stacking energy: -94.456 Base-Backbone interact. energy: 1.552 local terms energy: -111.871426 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -335.258981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.258981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.258981 (E_RNA) where: Base-Base interactions energy: -225.366 where: short stacking energy: -93.978 Base-Backbone interact. energy: -0.747 local terms energy: -109.145167 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -25.320 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: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -343.369419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.369419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.369419 (E_RNA) where: Base-Base interactions energy: -243.554 where: short stacking energy: -104.337 Base-Backbone interact. energy: 0.040 local terms energy: -99.854755 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -293.097440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.097440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.097440 (E_RNA) where: Base-Base interactions energy: -195.714 where: short stacking energy: -79.744 Base-Backbone interact. energy: -0.734 local terms energy: -96.649040 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -19.470 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -286.313265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.313265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.313265 (E_RNA) where: Base-Base interactions energy: -182.958 where: short stacking energy: -77.421 Base-Backbone interact. energy: -0.577 local terms energy: -102.778500 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -225.439021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.439021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.439021 (E_RNA) where: Base-Base interactions energy: -146.344 where: short stacking energy: -61.888 Base-Backbone interact. energy: 1.533 local terms energy: -80.627836 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -11.913 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: 202 Temperature: 1.300000 Total energy: -119.518911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.518911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.518911 (E_RNA) where: Base-Base interactions energy: -62.020 where: short stacking energy: -38.025 Base-Backbone interact. energy: 0.361 local terms energy: -57.859808 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -101.381378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.381378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.381378 (E_RNA) where: Base-Base interactions energy: -37.987 where: short stacking energy: -30.033 Base-Backbone interact. energy: -0.841 local terms energy: -62.552962 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: 4.502 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: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -396.528343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.528343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.528343 (E_RNA) where: Base-Base interactions energy: -265.915 where: short stacking energy: -124.735 Base-Backbone interact. energy: -1.145 local terms energy: -129.468658 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -380.117828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.117828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.117828 (E_RNA) where: Base-Base interactions energy: -256.940 where: short stacking energy: -109.191 Base-Backbone interact. energy: -0.570 local terms energy: -122.607818 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -336.268866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.268866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.268866 (E_RNA) where: Base-Base interactions energy: -227.870 where: short stacking energy: -91.707 Base-Backbone interact. energy: -0.397 local terms energy: -108.001504 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -363.613099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.613099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.613099 (E_RNA) where: Base-Base interactions energy: -254.706 where: short stacking energy: -107.444 Base-Backbone interact. energy: -0.360 local terms energy: -108.546809 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -332.716579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.716579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.716579 (E_RNA) where: Base-Base interactions energy: -228.476 where: short stacking energy: -94.805 Base-Backbone interact. energy: -0.265 local terms energy: -103.975977 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -296.754943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.754943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.754943 (E_RNA) where: Base-Base interactions energy: -208.133 where: short stacking energy: -87.494 Base-Backbone interact. energy: -0.142 local terms energy: -88.479332 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -23.722 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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -287.464695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.464695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.464695 (E_RNA) where: Base-Base interactions energy: -189.572 where: short stacking energy: -81.132 Base-Backbone interact. energy: -0.418 local terms energy: -97.475027 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -121.980826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.980826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.980826 (E_RNA) where: Base-Base interactions energy: -54.805 where: short stacking energy: -29.849 Base-Backbone interact. energy: -0.230 local terms energy: -66.945468 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: 2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -211.825868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.825868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.825868 (E_RNA) where: Base-Base interactions energy: -135.773 where: short stacking energy: -62.239 Base-Backbone interact. energy: -0.338 local terms energy: -75.714577 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -1.325 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -118.840961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.840961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.840961 (E_RNA) where: Base-Base interactions energy: -45.891 where: short stacking energy: -37.712 Base-Backbone interact. energy: -0.310 local terms energy: -72.640226 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: 0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -390.782026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.782026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.782026 (E_RNA) where: Base-Base interactions energy: -260.458 where: short stacking energy: -115.693 Base-Backbone interact. energy: -0.240 local terms energy: -130.084508 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -393.088839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.088839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.088839 (E_RNA) where: Base-Base interactions energy: -266.355 where: short stacking energy: -117.547 Base-Backbone interact. energy: -0.294 local terms energy: -126.439921 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -37.036 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: 204 Temperature: 1.000000 Total energy: -374.430419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.430419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.430419 (E_RNA) where: Base-Base interactions energy: -251.335 where: short stacking energy: -103.128 Base-Backbone interact. energy: -0.717 local terms energy: -122.377917 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -35.351 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: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -320.153077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.153077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.153077 (E_RNA) where: Base-Base interactions energy: -219.506 where: short stacking energy: -86.472 Base-Backbone interact. energy: -0.171 local terms energy: -100.476373 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -338.157675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.157675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.157675 (E_RNA) where: Base-Base interactions energy: -236.224 where: short stacking energy: -105.929 Base-Backbone interact. energy: -0.100 local terms energy: -101.832819 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -28.596 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: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -307.920206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.920206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.920206 (E_RNA) where: Base-Base interactions energy: -210.217 where: short stacking energy: -84.048 Base-Backbone interact. energy: -0.314 local terms energy: -97.388663 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -296.084292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.084292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.084292 (E_RNA) where: Base-Base interactions energy: -191.923 where: short stacking energy: -79.557 Base-Backbone interact. energy: -0.702 local terms energy: -103.459014 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -22.627 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: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -117.278869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.278869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.278869 (E_RNA) where: Base-Base interactions energy: -42.190 where: short stacking energy: -38.626 Base-Backbone interact. energy: 2.144 local terms energy: -77.233128 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -190.780201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.780201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.780201 (E_RNA) where: Base-Base interactions energy: -101.429 where: short stacking energy: -60.489 Base-Backbone interact. energy: -0.107 local terms energy: -89.244458 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -108.565702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.565702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.565702 (E_RNA) where: Base-Base interactions energy: -48.018 where: short stacking energy: -45.472 Base-Backbone interact. energy: -0.162 local terms energy: -60.385717 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: 1.881 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: 205 Temperature: 0.900000 Total energy: -401.609925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.609925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.609925 (E_RNA) where: Base-Base interactions energy: -273.091 where: short stacking energy: -119.515 Base-Backbone interact. energy: -1.934 local terms energy: -126.585336 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -384.697301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.697301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.697301 (E_RNA) where: Base-Base interactions energy: -263.843 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.319 local terms energy: -120.535402 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -386.745756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.745756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.745756 (E_RNA) where: Base-Base interactions energy: -260.319 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.002 local terms energy: -126.425155 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -34.998 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: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -331.678261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.678261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.678261 (E_RNA) where: Base-Base interactions energy: -222.239 where: short stacking energy: -95.169 Base-Backbone interact. energy: -0.393 local terms energy: -109.046264 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -317.070595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.070595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.070595 (E_RNA) where: Base-Base interactions energy: -205.284 where: short stacking energy: -82.569 Base-Backbone interact. energy: -2.008 local terms energy: -109.778687 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -27.015 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: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -316.256364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.256364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.256364 (E_RNA) where: Base-Base interactions energy: -213.370 where: short stacking energy: -90.274 Base-Backbone interact. energy: -0.035 local terms energy: -102.851317 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -306.085095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.085095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.085095 (E_RNA) where: Base-Base interactions energy: -205.880 where: short stacking energy: -92.955 Base-Backbone interact. energy: -0.069 local terms energy: -100.135998 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -18.831 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: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -186.021148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.021148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.021148 (E_RNA) where: Base-Base interactions energy: -106.591 where: short stacking energy: -45.804 Base-Backbone interact. energy: -0.511 local terms energy: -78.919395 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -3.331 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: 205 Temperature: 1.300000 Total energy: -114.246640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.246640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.246640 (E_RNA) where: Base-Base interactions energy: -36.160 where: short stacking energy: -34.904 Base-Backbone interact. energy: 0.297 local terms energy: -78.383960 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -107.848511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.848511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.848511 (E_RNA) where: Base-Base interactions energy: -46.673 where: short stacking energy: -36.533 Base-Backbone interact. energy: -0.381 local terms energy: -60.794530 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -8.583 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: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -388.112979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.112979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.112979 (E_RNA) where: Base-Base interactions energy: -261.479 where: short stacking energy: -113.779 Base-Backbone interact. energy: -0.361 local terms energy: -126.272675 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -389.522276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.522276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.522276 (E_RNA) where: Base-Base interactions energy: -261.353 where: short stacking energy: -120.167 Base-Backbone interact. energy: -0.311 local terms energy: -127.857754 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -35.976 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: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -345.273008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.273008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.273008 (E_RNA) where: Base-Base interactions energy: -236.423 where: short stacking energy: -98.781 Base-Backbone interact. energy: -0.094 local terms energy: -108.755218 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -367.573551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.573551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.573551 (E_RNA) where: Base-Base interactions energy: -252.397 where: short stacking energy: -117.536 Base-Backbone interact. energy: -0.002 local terms energy: -115.174393 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -329.001107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.001107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.001107 (E_RNA) where: Base-Base interactions energy: -232.778 where: short stacking energy: -94.341 Base-Backbone interact. energy: -0.083 local terms energy: -96.140310 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -30.847 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: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -311.009887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.009887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.009887 (E_RNA) where: Base-Base interactions energy: -212.129 where: short stacking energy: -87.579 Base-Backbone interact. energy: -0.059 local terms energy: -98.821409 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -24.004 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: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -314.363163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.363163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.363163 (E_RNA) where: Base-Base interactions energy: -216.169 where: short stacking energy: -89.024 Base-Backbone interact. energy: -0.758 local terms energy: -97.435640 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -24.988 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: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -199.829558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.829558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.829558 (E_RNA) where: Base-Base interactions energy: -124.000 where: short stacking energy: -54.068 Base-Backbone interact. energy: -0.268 local terms energy: -75.561473 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -18.417 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: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -131.801155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.801155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.801155 (E_RNA) where: Base-Base interactions energy: -52.195 where: short stacking energy: -45.025 Base-Backbone interact. energy: -1.601 local terms energy: -78.005330 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -16.836 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: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -116.912836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.912836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.912836 (E_RNA) where: Base-Base interactions energy: -42.111 where: short stacking energy: -36.142 Base-Backbone interact. energy: -0.621 local terms energy: -74.179947 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -390.034086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.034086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.034086 (E_RNA) where: Base-Base interactions energy: -265.761 where: short stacking energy: -122.591 Base-Backbone interact. energy: 1.064 local terms energy: -125.337332 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -378.335476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.335476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.335476 (E_RNA) where: Base-Base interactions energy: -249.085 where: short stacking energy: -110.532 Base-Backbone interact. energy: -0.629 local terms energy: -128.621929 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -346.162805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.162805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.162805 (E_RNA) where: Base-Base interactions energy: -232.353 where: short stacking energy: -107.125 Base-Backbone interact. energy: -0.108 local terms energy: -113.701257 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -382.083399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.083399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.083399 (E_RNA) where: Base-Base interactions energy: -258.952 where: short stacking energy: -119.706 Base-Backbone interact. energy: -0.001 local terms energy: -123.130588 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -38.340 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -323.456050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.456050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.456050 (E_RNA) where: Base-Base interactions energy: -218.947 where: short stacking energy: -95.834 Base-Backbone interact. energy: -0.053 local terms energy: -104.456559 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -311.860978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.860978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.860978 (E_RNA) where: Base-Base interactions energy: -216.299 where: short stacking energy: -86.431 Base-Backbone interact. energy: 0.164 local terms energy: -95.725668 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -319.306225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.306225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.306225 (E_RNA) where: Base-Base interactions energy: -210.705 where: short stacking energy: -83.212 Base-Backbone interact. energy: -0.363 local terms energy: -108.237975 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -190.423450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.423450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.423450 (E_RNA) where: Base-Base interactions energy: -127.613 where: short stacking energy: -71.745 Base-Backbone interact. energy: 2.123 local terms energy: -64.933087 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -9.507 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -11.848 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: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -118.549229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.549229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.549229 (E_RNA) where: Base-Base interactions energy: -50.022 where: short stacking energy: -39.119 Base-Backbone interact. energy: -0.657 local terms energy: -67.869934 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: 1.395 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: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -104.720825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.720825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.720825 (E_RNA) where: Base-Base interactions energy: -28.845 where: short stacking energy: -23.375 Base-Backbone interact. energy: -0.192 local terms energy: -75.684259 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -390.991119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.991119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.991119 (E_RNA) where: Base-Base interactions energy: -266.955 where: short stacking energy: -122.297 Base-Backbone interact. energy: -0.791 local terms energy: -123.245768 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -392.477462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.477462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.477462 (E_RNA) where: Base-Base interactions energy: -267.176 where: short stacking energy: -116.763 Base-Backbone interact. energy: -0.305 local terms energy: -124.996216 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -378.867258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.867258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.867258 (E_RNA) where: Base-Base interactions energy: -248.119 where: short stacking energy: -108.598 Base-Backbone interact. energy: -0.592 local terms energy: -130.155996 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -34.798 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: 208 Temperature: 1.050000 Total energy: -345.001380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.001380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.001380 (E_RNA) where: Base-Base interactions energy: -241.452 where: short stacking energy: -103.599 Base-Backbone interact. energy: -0.217 local terms energy: -103.332339 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -14.197 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -336.755507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.755507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.755507 (E_RNA) where: Base-Base interactions energy: -222.666 where: short stacking energy: -99.743 Base-Backbone interact. energy: -0.199 local terms energy: -113.890504 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -312.621088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.621088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.621088 (E_RNA) where: Base-Base interactions energy: -212.096 where: short stacking energy: -81.808 Base-Backbone interact. energy: -0.137 local terms energy: -100.388106 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -330.762130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.762130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.762130 (E_RNA) where: Base-Base interactions energy: -220.169 where: short stacking energy: -95.693 Base-Backbone interact. energy: -0.315 local terms energy: -110.277849 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -192.721312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.721312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.721312 (E_RNA) where: Base-Base interactions energy: -110.828 where: short stacking energy: -55.392 Base-Backbone interact. energy: 1.584 local terms energy: -83.477651 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -11.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -109.782329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.782329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.782329 (E_RNA) where: Base-Base interactions energy: -48.530 where: short stacking energy: -37.923 Base-Backbone interact. energy: -0.738 local terms energy: -60.514614 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: 1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -106.353115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.353115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.353115 (E_RNA) where: Base-Base interactions energy: -44.631 where: short stacking energy: -43.621 Base-Backbone interact. energy: 0.347 local terms energy: -62.068995 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: 1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -401.672569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.672569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.672569 (E_RNA) where: Base-Base interactions energy: -270.833 where: short stacking energy: -119.558 Base-Backbone interact. energy: -0.001 local terms energy: -130.838933 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -21.731 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: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -394.278837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.278837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.278837 (E_RNA) where: Base-Base interactions energy: -270.406 where: short stacking energy: -121.840 Base-Backbone interact. energy: -0.060 local terms energy: -123.812904 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -377.274196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.274196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.274196 (E_RNA) where: Base-Base interactions energy: -259.466 where: short stacking energy: -118.363 Base-Backbone interact. energy: -0.167 local terms energy: -117.640481 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -363.340316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.340316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.340316 (E_RNA) where: Base-Base interactions energy: -261.347 where: short stacking energy: -105.994 Base-Backbone interact. energy: -0.016 local terms energy: -101.977239 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -14.170 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: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -340.000250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.000250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.000250 (E_RNA) where: Base-Base interactions energy: -220.676 where: short stacking energy: -96.177 Base-Backbone interact. energy: -0.383 local terms energy: -118.942143 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -325.170412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.170412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.170412 (E_RNA) where: Base-Base interactions energy: -213.136 where: short stacking energy: -90.832 Base-Backbone interact. energy: -0.272 local terms energy: -111.762215 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -19.524 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -274.317186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.317186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.317186 (E_RNA) where: Base-Base interactions energy: -189.397 where: short stacking energy: -78.073 Base-Backbone interact. energy: -0.228 local terms energy: -84.692195 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -2.083 tors. eta vs tors. theta energy: -27.260 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: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -219.624716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.624716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.624716 (E_RNA) where: Base-Base interactions energy: -136.281 where: short stacking energy: -67.121 Base-Backbone interact. energy: -0.512 local terms energy: -82.831503 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -121.857278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.857278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.857278 (E_RNA) where: Base-Base interactions energy: -46.005 where: short stacking energy: -39.040 Base-Backbone interact. energy: -0.178 local terms energy: -75.674609 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: 1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -112.704396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.704396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.704396 (E_RNA) where: Base-Base interactions energy: -47.468 where: short stacking energy: -47.468 Base-Backbone interact. energy: 2.142 local terms energy: -67.378053 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: 0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -390.130269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.130269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.130269 (E_RNA) where: Base-Base interactions energy: -264.892 where: short stacking energy: -120.171 Base-Backbone interact. energy: -0.572 local terms energy: -124.665894 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -386.484739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.484739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.484739 (E_RNA) where: Base-Base interactions energy: -266.430 where: short stacking energy: -112.845 Base-Backbone interact. energy: -0.541 local terms energy: -119.513576 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -364.450186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.450186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.450186 (E_RNA) where: Base-Base interactions energy: -252.246 where: short stacking energy: -112.347 Base-Backbone interact. energy: -0.029 local terms energy: -112.175420 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -35.352 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: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -328.834268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.834268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.834268 (E_RNA) where: Base-Base interactions energy: -232.135 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.212 local terms energy: -96.487199 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -339.582015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.582015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.582015 (E_RNA) where: Base-Base interactions energy: -232.070 where: short stacking energy: -105.716 Base-Backbone interact. energy: 0.087 local terms energy: -107.598996 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -328.152085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.152085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.152085 (E_RNA) where: Base-Base interactions energy: -216.102 where: short stacking energy: -86.135 Base-Backbone interact. energy: -0.348 local terms energy: -111.701470 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -15.311 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: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -306.048456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.048456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.048456 (E_RNA) where: Base-Base interactions energy: -199.885 where: short stacking energy: -81.700 Base-Backbone interact. energy: -0.337 local terms energy: -105.826312 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -26.591 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: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -177.171938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.171938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.171938 (E_RNA) where: Base-Base interactions energy: -96.988 where: short stacking energy: -47.168 Base-Backbone interact. energy: -0.346 local terms energy: -79.838167 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -6.467 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: 210 Temperature: 1.300000 Total energy: -125.277462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.277462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.277462 (E_RNA) where: Base-Base interactions energy: -55.593 where: short stacking energy: -45.231 Base-Backbone interact. energy: -0.294 local terms energy: -69.390327 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -106.392515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.392515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.392515 (E_RNA) where: Base-Base interactions energy: -47.410 where: short stacking energy: -38.976 Base-Backbone interact. energy: -0.499 local terms energy: -58.483294 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: 0.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -388.301606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.301606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.301606 (E_RNA) where: Base-Base interactions energy: -257.615 where: short stacking energy: -119.029 Base-Backbone interact. energy: 0.132 local terms energy: -130.817997 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -37.920 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: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -386.089891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.089891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.089891 (E_RNA) where: Base-Base interactions energy: -263.727 where: short stacking energy: -116.267 Base-Backbone interact. energy: 0.224 local terms energy: -122.587097 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -17.211 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: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -377.659803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.659803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.659803 (E_RNA) where: Base-Base interactions energy: -257.099 where: short stacking energy: -113.113 Base-Backbone interact. energy: -0.024 local terms energy: -120.536117 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -16.022 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: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -334.390889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.390889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.390889 (E_RNA) where: Base-Base interactions energy: -230.282 where: short stacking energy: -94.876 Base-Backbone interact. energy: -0.161 local terms energy: -103.947266 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -11.128 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: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -331.410414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.410414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.410414 (E_RNA) where: Base-Base interactions energy: -223.012 where: short stacking energy: -97.113 Base-Backbone interact. energy: -0.227 local terms energy: -108.171441 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -315.362471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.362471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.362471 (E_RNA) where: Base-Base interactions energy: -216.781 where: short stacking energy: -87.186 Base-Backbone interact. energy: 1.813 local terms energy: -100.393815 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -314.892569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.892569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.892569 (E_RNA) where: Base-Base interactions energy: -216.090 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.609 local terms energy: -98.193458 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -198.139980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.139980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.139980 (E_RNA) where: Base-Base interactions energy: -120.302 where: short stacking energy: -64.378 Base-Backbone interact. energy: -0.573 local terms energy: -77.265649 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -108.137531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.137531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.137531 (E_RNA) where: Base-Base interactions energy: -37.613 where: short stacking energy: -37.613 Base-Backbone interact. energy: 0.249 local terms energy: -70.773883 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -106.473169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.473169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.473169 (E_RNA) where: Base-Base interactions energy: -34.792 where: short stacking energy: -27.197 Base-Backbone interact. energy: -0.156 local terms energy: -71.524854 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -395.221668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.221668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.221668 (E_RNA) where: Base-Base interactions energy: -264.968 where: short stacking energy: -121.816 Base-Backbone interact. energy: -0.067 local terms energy: -130.186560 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -384.365536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.365536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.365536 (E_RNA) where: Base-Base interactions energy: -260.599 where: short stacking energy: -110.999 Base-Backbone interact. energy: -0.530 local terms energy: -123.236783 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -17.263 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: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -381.037061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.037061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.037061 (E_RNA) where: Base-Base interactions energy: -252.777 where: short stacking energy: -119.546 Base-Backbone interact. energy: -0.042 local terms energy: -128.217109 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -18.689 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: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -343.180186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.180186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.180186 (E_RNA) where: Base-Base interactions energy: -229.462 where: short stacking energy: -98.548 Base-Backbone interact. energy: 0.387 local terms energy: -114.105162 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -35.196 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: 212 Temperature: 1.100000 Total energy: -321.663326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.663326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.663326 (E_RNA) where: Base-Base interactions energy: -219.294 where: short stacking energy: -90.044 Base-Backbone interact. energy: -0.190 local terms energy: -102.179672 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -319.197074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.197074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.197074 (E_RNA) where: Base-Base interactions energy: -216.885 where: short stacking energy: -95.920 Base-Backbone interact. energy: -0.792 local terms energy: -101.520097 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -320.328387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.328387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.328387 (E_RNA) where: Base-Base interactions energy: -207.468 where: short stacking energy: -86.296 Base-Backbone interact. energy: -0.158 local terms energy: -112.702283 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -201.206152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.206152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.206152 (E_RNA) where: Base-Base interactions energy: -119.675 where: short stacking energy: -66.464 Base-Backbone interact. energy: -0.121 local terms energy: -81.410255 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -115.075391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.075391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.075391 (E_RNA) where: Base-Base interactions energy: -50.855 where: short stacking energy: -35.252 Base-Backbone interact. energy: 0.032 local terms energy: -64.252010 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -3.841 tors. eta vs tors. theta energy: -0.573 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: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -109.767545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.767545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.767545 (E_RNA) where: Base-Base interactions energy: -44.569 where: short stacking energy: -39.417 Base-Backbone interact. energy: -0.212 local terms energy: -64.986410 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -393.315493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.315493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.315493 (E_RNA) where: Base-Base interactions energy: -265.328 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.038 local terms energy: -127.949299 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -16.618 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: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -392.280404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.280404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.280404 (E_RNA) where: Base-Base interactions energy: -265.705 where: short stacking energy: -119.714 Base-Backbone interact. energy: -0.092 local terms energy: -126.482807 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -375.700288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.700288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.700288 (E_RNA) where: Base-Base interactions energy: -261.919 where: short stacking energy: -110.170 Base-Backbone interact. energy: -0.220 local terms energy: -113.561131 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -339.787874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.787874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.787874 (E_RNA) where: Base-Base interactions energy: -225.774 where: short stacking energy: -91.946 Base-Backbone interact. energy: -0.926 local terms energy: -113.088031 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -19.468 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: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -334.080325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.080325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.080325 (E_RNA) where: Base-Base interactions energy: -226.948 where: short stacking energy: -100.085 Base-Backbone interact. energy: -0.319 local terms energy: -106.813509 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -27.886 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: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -322.788931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.788931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.788931 (E_RNA) where: Base-Base interactions energy: -222.860 where: short stacking energy: -91.019 Base-Backbone interact. energy: -0.803 local terms energy: -99.125987 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -14.781 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: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -308.161163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.161163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.161163 (E_RNA) where: Base-Base interactions energy: -210.625 where: short stacking energy: -91.025 Base-Backbone interact. energy: -0.235 local terms energy: -97.301727 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -231.388692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.388692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.388692 (E_RNA) where: Base-Base interactions energy: -148.086 where: short stacking energy: -57.463 Base-Backbone interact. energy: -0.320 local terms energy: -82.982850 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -9.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -116.464171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.464171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.464171 (E_RNA) where: Base-Base interactions energy: -45.898 where: short stacking energy: -38.196 Base-Backbone interact. energy: -0.100 local terms energy: -70.466105 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -3.305 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: 213 Temperature: 1.350000 Total energy: -107.764077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.764077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.764077 (E_RNA) where: Base-Base interactions energy: -37.337 where: short stacking energy: -34.927 Base-Backbone interact. energy: -0.598 local terms energy: -69.829360 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -385.056978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.056978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.056978 (E_RNA) where: Base-Base interactions energy: -255.506 where: short stacking energy: -115.694 Base-Backbone interact. energy: -0.390 local terms energy: -129.160029 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -381.333485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.333485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.333485 (E_RNA) where: Base-Base interactions energy: -258.720 where: short stacking energy: -119.501 Base-Backbone interact. energy: -0.111 local terms energy: -122.503016 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -19.334 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: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -379.232335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.232335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.232335 (E_RNA) where: Base-Base interactions energy: -262.429 where: short stacking energy: -119.006 Base-Backbone interact. energy: -0.281 local terms energy: -116.522797 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -16.373 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -346.341363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.341363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.341363 (E_RNA) where: Base-Base interactions energy: -235.462 where: short stacking energy: -87.955 Base-Backbone interact. energy: -0.196 local terms energy: -110.683242 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -29.822 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: 214 Temperature: 1.100000 Total energy: -326.188029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.188029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.188029 (E_RNA) where: Base-Base interactions energy: -224.073 where: short stacking energy: -91.478 Base-Backbone interact. energy: -0.111 local terms energy: -102.004374 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -315.806147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.806147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.806147 (E_RNA) where: Base-Base interactions energy: -210.146 where: short stacking energy: -95.583 Base-Backbone interact. energy: 0.034 local terms energy: -105.693577 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -12.979 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: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -317.046803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.046803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.046803 (E_RNA) where: Base-Base interactions energy: -222.963 where: short stacking energy: -86.628 Base-Backbone interact. energy: -0.241 local terms energy: -93.842929 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -248.782419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.782419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.782419 (E_RNA) where: Base-Base interactions energy: -162.584 where: short stacking energy: -63.600 Base-Backbone interact. energy: -0.473 local terms energy: -85.725733 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -141.872017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.872017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.872017 (E_RNA) where: Base-Base interactions energy: -60.712 where: short stacking energy: -43.564 Base-Backbone interact. energy: -0.158 local terms energy: -81.001579 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -7.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -99.718930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.718930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.718930 (E_RNA) where: Base-Base interactions energy: -34.569 where: short stacking energy: -32.937 Base-Backbone interact. energy: -0.275 local terms energy: -64.874894 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: 3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -393.229033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.229033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.229033 (E_RNA) where: Base-Base interactions energy: -268.496 where: short stacking energy: -123.343 Base-Backbone interact. energy: -0.339 local terms energy: -124.394754 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -387.538074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.538074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.538074 (E_RNA) where: Base-Base interactions energy: -260.308 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.010 local terms energy: -127.219998 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -19.534 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: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -379.981698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.981698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.981698 (E_RNA) where: Base-Base interactions energy: -253.659 where: short stacking energy: -112.470 Base-Backbone interact. energy: -0.687 local terms energy: -125.635280 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -14.407 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: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -346.694766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.694766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.694766 (E_RNA) where: Base-Base interactions energy: -238.934 where: short stacking energy: -100.173 Base-Backbone interact. energy: -0.635 local terms energy: -107.125778 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -335.616069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.616069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.616069 (E_RNA) where: Base-Base interactions energy: -217.932 where: short stacking energy: -91.726 Base-Backbone interact. energy: -0.772 local terms energy: -116.911248 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -323.826292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.826292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.826292 (E_RNA) where: Base-Base interactions energy: -221.985 where: short stacking energy: -89.676 Base-Backbone interact. energy: -0.057 local terms energy: -101.784680 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -26.346 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: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -308.838361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.838361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.838361 (E_RNA) where: Base-Base interactions energy: -200.172 where: short stacking energy: -85.070 Base-Backbone interact. energy: -0.570 local terms energy: -108.096476 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -234.667329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.667329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.667329 (E_RNA) where: Base-Base interactions energy: -152.274 where: short stacking energy: -72.581 Base-Backbone interact. energy: -0.198 local terms energy: -82.195431 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -118.130384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.130384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.130384 (E_RNA) where: Base-Base interactions energy: -47.832 where: short stacking energy: -40.243 Base-Backbone interact. energy: 5.845 local terms energy: -76.143424 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -104.525354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.525354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.525354 (E_RNA) where: Base-Base interactions energy: -39.977 where: short stacking energy: -29.761 Base-Backbone interact. energy: 0.604 local terms energy: -65.152747 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: 3.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -391.925408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.925408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.925408 (E_RNA) where: Base-Base interactions energy: -262.837 where: short stacking energy: -120.387 Base-Backbone interact. energy: -0.008 local terms energy: -129.080406 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -35.637 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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -384.748795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.748795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.748795 (E_RNA) where: Base-Base interactions energy: -265.686 where: short stacking energy: -111.812 Base-Backbone interact. energy: -0.016 local terms energy: -119.046561 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -381.642405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.642405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.642405 (E_RNA) where: Base-Base interactions energy: -261.583 where: short stacking energy: -117.752 Base-Backbone interact. energy: -0.102 local terms energy: -119.957633 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -336.342345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.342345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.342345 (E_RNA) where: Base-Base interactions energy: -232.949 where: short stacking energy: -84.792 Base-Backbone interact. energy: -0.212 local terms energy: -103.182013 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -340.493756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.493756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.493756 (E_RNA) where: Base-Base interactions energy: -234.515 where: short stacking energy: -92.947 Base-Backbone interact. energy: -0.936 local terms energy: -105.042717 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -16.999 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: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -320.663011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.663011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.663011 (E_RNA) where: Base-Base interactions energy: -221.802 where: short stacking energy: -85.653 Base-Backbone interact. energy: -0.133 local terms energy: -98.728036 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -250.193709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.193709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.193709 (E_RNA) where: Base-Base interactions energy: -157.592 where: short stacking energy: -67.649 Base-Backbone interact. energy: 0.437 local terms energy: -93.038813 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -17.783 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: 216 Temperature: 1.250000 Total energy: -288.678032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.678032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.678032 (E_RNA) where: Base-Base interactions energy: -189.297 where: short stacking energy: -72.189 Base-Backbone interact. energy: -1.105 local terms energy: -98.275889 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -18.681 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: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -113.078197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.078197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.078197 (E_RNA) where: Base-Base interactions energy: -44.428 where: short stacking energy: -29.605 Base-Backbone interact. energy: -1.060 local terms energy: -67.589942 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: 1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -107.105048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.105048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.105048 (E_RNA) where: Base-Base interactions energy: -40.961 where: short stacking energy: -40.465 Base-Backbone interact. energy: -0.107 local terms energy: -66.037093 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -1.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -388.533694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.533694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.533694 (E_RNA) where: Base-Base interactions energy: -262.551 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.397 local terms energy: -125.585619 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -35.245 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: 217 Temperature: 0.950000 Total energy: -385.365055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.365055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.365055 (E_RNA) where: Base-Base interactions energy: -265.446 where: short stacking energy: -114.862 Base-Backbone interact. energy: -0.042 local terms energy: -119.876804 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -385.122483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.122483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.122483 (E_RNA) where: Base-Base interactions energy: -263.850 where: short stacking energy: -118.775 Base-Backbone interact. energy: -0.032 local terms energy: -121.240588 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -19.229 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: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -343.881790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.881790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.881790 (E_RNA) where: Base-Base interactions energy: -232.574 where: short stacking energy: -91.555 Base-Backbone interact. energy: -0.719 local terms energy: -110.588431 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -30.897 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: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -336.558553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.558553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.558553 (E_RNA) where: Base-Base interactions energy: -230.659 where: short stacking energy: -88.311 Base-Backbone interact. energy: -0.543 local terms energy: -105.356296 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -276.202740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.202740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.202740 (E_RNA) where: Base-Base interactions energy: -184.287 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.735 local terms energy: -91.180684 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -313.743309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.743309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.743309 (E_RNA) where: Base-Base interactions energy: -212.405 where: short stacking energy: -95.134 Base-Backbone interact. energy: -0.011 local terms energy: -101.327465 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -24.294 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: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -270.064220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.064220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.064220 (E_RNA) where: Base-Base interactions energy: -173.349 where: short stacking energy: -68.089 Base-Backbone interact. energy: -0.523 local terms energy: -96.192316 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -120.017314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.017314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.017314 (E_RNA) where: Base-Base interactions energy: -47.972 where: short stacking energy: -28.341 Base-Backbone interact. energy: -2.064 local terms energy: -69.981795 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: 2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -114.260009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.260009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.260009 (E_RNA) where: Base-Base interactions energy: -39.805 where: short stacking energy: -36.685 Base-Backbone interact. energy: -0.190 local terms energy: -74.265749 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -387.585237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.585237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.585237 (E_RNA) where: Base-Base interactions energy: -259.760 where: short stacking energy: -112.041 Base-Backbone interact. energy: -0.039 local terms energy: -127.786172 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -378.359733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.359733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.359733 (E_RNA) where: Base-Base interactions energy: -255.392 where: short stacking energy: -114.818 Base-Backbone interact. energy: -0.087 local terms energy: -122.880424 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -37.010 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: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -380.438099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.438099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.438099 (E_RNA) where: Base-Base interactions energy: -254.738 where: short stacking energy: -114.702 Base-Backbone interact. energy: -0.055 local terms energy: -125.645091 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -348.696616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.696616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.696616 (E_RNA) where: Base-Base interactions energy: -238.804 where: short stacking energy: -92.823 Base-Backbone interact. energy: -0.572 local terms energy: -109.320136 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -345.412260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.412260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.412260 (E_RNA) where: Base-Base interactions energy: -240.806 where: short stacking energy: -98.136 Base-Backbone interact. energy: 0.063 local terms energy: -104.668976 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -11.109 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: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -305.001428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.001428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.001428 (E_RNA) where: Base-Base interactions energy: -192.751 where: short stacking energy: -88.859 Base-Backbone interact. energy: -0.011 local terms energy: -112.239723 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -331.237470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.237470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.237470 (E_RNA) where: Base-Base interactions energy: -222.994 where: short stacking energy: -96.212 Base-Backbone interact. energy: -0.892 local terms energy: -107.351609 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -306.819831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.819831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.819831 (E_RNA) where: Base-Base interactions energy: -207.187 where: short stacking energy: -82.112 Base-Backbone interact. energy: 0.094 local terms energy: -99.726643 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -110.137256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.137256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.137256 (E_RNA) where: Base-Base interactions energy: -40.014 where: short stacking energy: -23.959 Base-Backbone interact. energy: -0.005 local terms energy: -70.118179 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -107.519573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.519573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.519573 (E_RNA) where: Base-Base interactions energy: -42.772 where: short stacking energy: -16.344 Base-Backbone interact. energy: 2.127 local terms energy: -66.874917 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: 0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -390.993952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.993952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.993952 (E_RNA) where: Base-Base interactions energy: -262.748 where: short stacking energy: -122.746 Base-Backbone interact. energy: -0.068 local terms energy: -128.177679 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -394.932552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.932552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.932552 (E_RNA) where: Base-Base interactions energy: -265.154 where: short stacking energy: -121.550 Base-Backbone interact. energy: -2.238 local terms energy: -127.540547 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -380.553622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.553622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.553622 (E_RNA) where: Base-Base interactions energy: -259.927 where: short stacking energy: -118.658 Base-Backbone interact. energy: -0.520 local terms energy: -120.105883 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -333.882686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.882686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.882686 (E_RNA) where: Base-Base interactions energy: -232.277 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.726 local terms energy: -100.879535 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -338.489085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.489085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.489085 (E_RNA) where: Base-Base interactions energy: -228.497 where: short stacking energy: -91.723 Base-Backbone interact. energy: -0.173 local terms energy: -109.818594 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -28.194 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: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -343.531874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.531874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.531874 (E_RNA) where: Base-Base interactions energy: -240.406 where: short stacking energy: -99.390 Base-Backbone interact. energy: -0.560 local terms energy: -102.565493 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -29.319 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: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -276.414902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.414902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.414902 (E_RNA) where: Base-Base interactions energy: -172.974 where: short stacking energy: -83.554 Base-Backbone interact. energy: 0.805 local terms energy: -104.245765 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -21.336 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: 219 Temperature: 1.250000 Total energy: -323.885724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.885724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.885724 (E_RNA) where: Base-Base interactions energy: -221.172 where: short stacking energy: -87.644 Base-Backbone interact. energy: -0.199 local terms energy: -102.514475 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -121.607476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.607476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.607476 (E_RNA) where: Base-Base interactions energy: -38.152 where: short stacking energy: -36.602 Base-Backbone interact. energy: 0.219 local terms energy: -83.674796 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -9.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -103.874394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.874394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.874394 (E_RNA) where: Base-Base interactions energy: -36.367 where: short stacking energy: -26.729 Base-Backbone interact. energy: -0.223 local terms energy: -67.284264 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: 3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -395.282935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.282935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.282935 (E_RNA) where: Base-Base interactions energy: -268.213 where: short stacking energy: -126.050 Base-Backbone interact. energy: -0.027 local terms energy: -127.042449 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -382.708563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.708563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.708563 (E_RNA) where: Base-Base interactions energy: -259.210 where: short stacking energy: -116.058 Base-Backbone interact. energy: -1.972 local terms energy: -121.526436 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -15.717 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: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -375.167515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.167515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.167515 (E_RNA) where: Base-Base interactions energy: -261.326 where: short stacking energy: -115.606 Base-Backbone interact. energy: -0.102 local terms energy: -113.740287 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -326.617575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.617575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.617575 (E_RNA) where: Base-Base interactions energy: -217.598 where: short stacking energy: -90.578 Base-Backbone interact. energy: -0.002 local terms energy: -109.017611 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -325.453460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.453460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.453460 (E_RNA) where: Base-Base interactions energy: -218.292 where: short stacking energy: -108.908 Base-Backbone interact. energy: -0.378 local terms energy: -106.783674 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -30.260 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: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -338.978764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.978764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.978764 (E_RNA) where: Base-Base interactions energy: -235.054 where: short stacking energy: -91.443 Base-Backbone interact. energy: -0.128 local terms energy: -103.796655 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -25.706 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -307.646359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.646359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.646359 (E_RNA) where: Base-Base interactions energy: -203.689 where: short stacking energy: -89.616 Base-Backbone interact. energy: 0.718 local terms energy: -104.675519 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -28.909 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: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -237.078686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.078686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.078686 (E_RNA) where: Base-Base interactions energy: -141.305 where: short stacking energy: -67.569 Base-Backbone interact. energy: -0.287 local terms energy: -95.486203 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -114.035024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.035024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.035024 (E_RNA) where: Base-Base interactions energy: -46.844 where: short stacking energy: -37.650 Base-Backbone interact. energy: -0.074 local terms energy: -67.116529 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -117.668146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.668146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.668146 (E_RNA) where: Base-Base interactions energy: -48.083 where: short stacking energy: -43.517 Base-Backbone interact. energy: 0.166 local terms energy: -69.750809 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -389.202724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.202724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.202724 (E_RNA) where: Base-Base interactions energy: -263.439 where: short stacking energy: -119.093 Base-Backbone interact. energy: -0.062 local terms energy: -125.702594 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -12.772 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: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -385.592012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.592012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.592012 (E_RNA) where: Base-Base interactions energy: -266.012 where: short stacking energy: -111.815 Base-Backbone interact. energy: -0.707 local terms energy: -118.873189 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -374.980567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.980567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.980567 (E_RNA) where: Base-Base interactions energy: -251.862 where: short stacking energy: -114.459 Base-Backbone interact. energy: -0.012 local terms energy: -123.106785 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -36.516 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: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -344.355808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.355808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355808 (E_RNA) where: Base-Base interactions energy: -233.574 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.559 local terms energy: -110.222574 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -333.721351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.721351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.721351 (E_RNA) where: Base-Base interactions energy: -235.412 where: short stacking energy: -94.568 Base-Backbone interact. energy: 0.912 local terms energy: -99.221523 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -304.139759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.139759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.139759 (E_RNA) where: Base-Base interactions energy: -196.669 where: short stacking energy: -77.539 Base-Backbone interact. energy: -0.727 local terms energy: -106.743218 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -23.428 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: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -301.487026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.487026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.487026 (E_RNA) where: Base-Base interactions energy: -198.660 where: short stacking energy: -78.481 Base-Backbone interact. energy: -0.027 local terms energy: -102.799845 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -253.495375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.495375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.495375 (E_RNA) where: Base-Base interactions energy: -157.857 where: short stacking energy: -80.274 Base-Backbone interact. energy: -0.753 local terms energy: -94.885427 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -25.747 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: 221 Temperature: 1.300000 Total energy: -107.333442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.333442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.333442 (E_RNA) where: Base-Base interactions energy: -45.520 where: short stacking energy: -36.633 Base-Backbone interact. energy: -0.224 local terms energy: -61.589527 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: 2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -99.265286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.265286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.265286 (E_RNA) where: Base-Base interactions energy: -40.578 where: short stacking energy: -40.578 Base-Backbone interact. energy: -0.329 local terms energy: -58.358385 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -11.860 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -395.538434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.538434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.538434 (E_RNA) where: Base-Base interactions energy: -264.048 where: short stacking energy: -121.407 Base-Backbone interact. energy: -0.239 local terms energy: -131.251357 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -393.841539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.841539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.841539 (E_RNA) where: Base-Base interactions energy: -272.417 where: short stacking energy: -124.712 Base-Backbone interact. energy: -0.038 local terms energy: -121.385738 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -386.362759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.362759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.362759 (E_RNA) where: Base-Base interactions energy: -259.162 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.028 local terms energy: -127.173077 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -33.173 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: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -330.113141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.113141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.113141 (E_RNA) where: Base-Base interactions energy: -220.302 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.183 local terms energy: -109.627489 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -26.306 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: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -334.812317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.812317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.812317 (E_RNA) where: Base-Base interactions energy: -239.483 where: short stacking energy: -96.005 Base-Backbone interact. energy: -0.158 local terms energy: -95.171242 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -31.935 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: 222 Temperature: 1.150000 Total energy: -327.654745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.654745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.654745 (E_RNA) where: Base-Base interactions energy: -228.199 where: short stacking energy: -86.099 Base-Backbone interact. energy: -1.185 local terms energy: -98.270516 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -284.650015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.650015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.650015 (E_RNA) where: Base-Base interactions energy: -190.216 where: short stacking energy: -78.640 Base-Backbone interact. energy: -0.541 local terms energy: -93.893437 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -260.552242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.552242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.552242 (E_RNA) where: Base-Base interactions energy: -158.430 where: short stacking energy: -76.861 Base-Backbone interact. energy: -0.683 local terms energy: -101.439272 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -108.176381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.176381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.176381 (E_RNA) where: Base-Base interactions energy: -46.363 where: short stacking energy: -26.654 Base-Backbone interact. energy: -0.253 local terms energy: -61.560884 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: 8.278 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: 222 Temperature: 1.350000 Total energy: -105.403491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.403491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.403491 (E_RNA) where: Base-Base interactions energy: -36.739 where: short stacking energy: -36.739 Base-Backbone interact. energy: -0.218 local terms energy: -68.446643 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -395.633936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.633936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.633936 (E_RNA) where: Base-Base interactions energy: -266.354 where: short stacking energy: -112.433 Base-Backbone interact. energy: -0.631 local terms energy: -128.649272 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -394.157809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.157809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.157809 (E_RNA) where: Base-Base interactions energy: -268.885 where: short stacking energy: -127.118 Base-Backbone interact. energy: -0.274 local terms energy: -124.999187 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -19.000 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: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -367.075900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.075900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.075900 (E_RNA) where: Base-Base interactions energy: -247.074 where: short stacking energy: -112.302 Base-Backbone interact. energy: -0.010 local terms energy: -119.991798 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -345.028547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.028547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.028547 (E_RNA) where: Base-Base interactions energy: -235.162 where: short stacking energy: -96.843 Base-Backbone interact. energy: 0.892 local terms energy: -110.759157 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -331.821369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.821369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.821369 (E_RNA) where: Base-Base interactions energy: -214.361 where: short stacking energy: -95.180 Base-Backbone interact. energy: -0.753 local terms energy: -116.707784 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -26.531 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: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -304.762903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.762903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.762903 (E_RNA) where: Base-Base interactions energy: -210.210 where: short stacking energy: -78.418 Base-Backbone interact. energy: -0.978 local terms energy: -93.574815 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -21.416 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: 223 Temperature: 1.200000 Total energy: -291.324071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.324071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.324071 (E_RNA) where: Base-Base interactions energy: -188.523 where: short stacking energy: -70.918 Base-Backbone interact. energy: -0.426 local terms energy: -102.375744 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -11.329 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: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -234.844367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.844367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.844367 (E_RNA) where: Base-Base interactions energy: -147.245 where: short stacking energy: -77.536 Base-Backbone interact. energy: -0.087 local terms energy: -87.512659 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -108.595237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.595237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.595237 (E_RNA) where: Base-Base interactions energy: -37.939 where: short stacking energy: -32.660 Base-Backbone interact. energy: -0.312 local terms energy: -70.344698 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -13.649 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: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -121.002414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.002414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.002414 (E_RNA) where: Base-Base interactions energy: -39.491 where: short stacking energy: -32.268 Base-Backbone interact. energy: -0.219 local terms energy: -81.292264 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -2.161 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: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -401.227434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.227434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.227434 (E_RNA) where: Base-Base interactions energy: -272.806 where: short stacking energy: -127.097 Base-Backbone interact. energy: -0.332 local terms energy: -128.089327 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -18.035 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: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -396.753379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.753379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.753379 (E_RNA) where: Base-Base interactions energy: -264.997 where: short stacking energy: -112.777 Base-Backbone interact. energy: -0.061 local terms energy: -131.694960 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -38.871 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: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -391.015303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.015303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.015303 (E_RNA) where: Base-Base interactions energy: -273.750 where: short stacking energy: -121.872 Base-Backbone interact. energy: -0.715 local terms energy: -116.549865 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -332.859199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.859199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.859199 (E_RNA) where: Base-Base interactions energy: -215.849 where: short stacking energy: -97.549 Base-Backbone interact. energy: -0.251 local terms energy: -116.759732 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -328.300893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.300893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.300893 (E_RNA) where: Base-Base interactions energy: -233.493 where: short stacking energy: -91.109 Base-Backbone interact. energy: -0.280 local terms energy: -94.527903 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -13.352 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: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -324.405214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.405214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.405214 (E_RNA) where: Base-Base interactions energy: -221.707 where: short stacking energy: -84.797 Base-Backbone interact. energy: -0.107 local terms energy: -102.590856 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -255.667933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.667933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.667933 (E_RNA) where: Base-Base interactions energy: -165.660 where: short stacking energy: -70.643 Base-Backbone interact. energy: -0.326 local terms energy: -89.681958 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -288.344655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.344655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.344655 (E_RNA) where: Base-Base interactions energy: -190.830 where: short stacking energy: -81.520 Base-Backbone interact. energy: -0.036 local terms energy: -97.478489 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -20.888 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: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -115.353450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.353450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.353450 (E_RNA) where: Base-Base interactions energy: -49.922 where: short stacking energy: -39.541 Base-Backbone interact. energy: 0.558 local terms energy: -65.989221 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -12.007 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: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -116.837947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.837947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.837947 (E_RNA) where: Base-Base interactions energy: -43.842 where: short stacking energy: -38.162 Base-Backbone interact. energy: 0.663 local terms energy: -73.658686 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -390.977706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.977706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.977706 (E_RNA) where: Base-Base interactions energy: -263.682 where: short stacking energy: -119.678 Base-Backbone interact. energy: -0.407 local terms energy: -126.889171 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -32.587 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: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -387.066785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.066785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.066785 (E_RNA) where: Base-Base interactions energy: -260.926 where: short stacking energy: -109.576 Base-Backbone interact. energy: -0.130 local terms energy: -126.009943 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -31.648 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -375.643525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.643525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.643525 (E_RNA) where: Base-Base interactions energy: -249.833 where: short stacking energy: -111.389 Base-Backbone interact. energy: -0.725 local terms energy: -125.085692 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -36.112 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: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -331.318111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.318111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.318111 (E_RNA) where: Base-Base interactions energy: -225.088 where: short stacking energy: -95.544 Base-Backbone interact. energy: -0.728 local terms energy: -105.502184 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -330.129142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.129142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.129142 (E_RNA) where: Base-Base interactions energy: -230.458 where: short stacking energy: -93.520 Base-Backbone interact. energy: -0.025 local terms energy: -99.646486 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -335.283529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.283529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.283529 (E_RNA) where: Base-Base interactions energy: -223.784 where: short stacking energy: -92.859 Base-Backbone interact. energy: -0.114 local terms energy: -111.385724 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -232.860564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.860564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.860564 (E_RNA) where: Base-Base interactions energy: -130.283 where: short stacking energy: -62.224 Base-Backbone interact. energy: -0.398 local terms energy: -102.179807 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -270.084122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.084122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.084122 (E_RNA) where: Base-Base interactions energy: -181.591 where: short stacking energy: -71.926 Base-Backbone interact. energy: -0.219 local terms energy: -88.273820 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -21.558 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: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -112.003201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.003201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.003201 (E_RNA) where: Base-Base interactions energy: -41.567 where: short stacking energy: -38.089 Base-Backbone interact. energy: -0.729 local terms energy: -69.706723 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -8.480 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: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -130.120335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.120335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.120335 (E_RNA) where: Base-Base interactions energy: -56.288 where: short stacking energy: -44.617 Base-Backbone interact. energy: -0.150 local terms energy: -73.682244 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -385.578401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.578401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.578401 (E_RNA) where: Base-Base interactions energy: -258.283 where: short stacking energy: -112.973 Base-Backbone interact. energy: -0.002 local terms energy: -127.293635 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -22.023 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: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -389.210817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.210817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.210817 (E_RNA) where: Base-Base interactions energy: -269.865 where: short stacking energy: -127.007 Base-Backbone interact. energy: -0.004 local terms energy: -119.341483 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -35.440 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: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -372.323838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.323838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.323838 (E_RNA) where: Base-Base interactions energy: -254.471 where: short stacking energy: -110.366 Base-Backbone interact. energy: -0.007 local terms energy: -117.845721 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -355.991929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.991929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.991929 (E_RNA) where: Base-Base interactions energy: -230.993 where: short stacking energy: -103.875 Base-Backbone interact. energy: -0.607 local terms energy: -124.392490 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -15.780 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: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -333.358346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.358346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.358346 (E_RNA) where: Base-Base interactions energy: -228.421 where: short stacking energy: -98.041 Base-Backbone interact. energy: -0.093 local terms energy: -104.844434 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -338.219312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.219312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.219312 (E_RNA) where: Base-Base interactions energy: -232.433 where: short stacking energy: -94.933 Base-Backbone interact. energy: -0.047 local terms energy: -105.739015 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -26.919 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: 226 Temperature: 1.200000 Total energy: -232.404446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.404446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.404446 (E_RNA) where: Base-Base interactions energy: -142.072 where: short stacking energy: -68.268 Base-Backbone interact. energy: -0.856 local terms energy: -89.476118 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -275.586407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.586407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.586407 (E_RNA) where: Base-Base interactions energy: -176.879 where: short stacking energy: -67.760 Base-Backbone interact. energy: -0.013 local terms energy: -98.694376 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -111.505599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.505599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.505599 (E_RNA) where: Base-Base interactions energy: -44.826 where: short stacking energy: -39.064 Base-Backbone interact. energy: -0.108 local terms energy: -66.571584 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: 0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -122.127171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.127171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.127171 (E_RNA) where: Base-Base interactions energy: -47.551 where: short stacking energy: -35.689 Base-Backbone interact. energy: 0.364 local terms energy: -74.940517 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -389.336586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.336586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.336586 (E_RNA) where: Base-Base interactions energy: -259.873 where: short stacking energy: -110.194 Base-Backbone interact. energy: -0.881 local terms energy: -128.582053 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -35.746 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: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -388.976680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.976680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.976680 (E_RNA) where: Base-Base interactions energy: -276.785 where: short stacking energy: -130.998 Base-Backbone interact. energy: -0.043 local terms energy: -112.148057 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -16.993 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: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -371.469874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.469874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.469874 (E_RNA) where: Base-Base interactions energy: -261.190 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.022 local terms energy: -110.258085 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -32.800 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -347.063407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.063407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.063407 (E_RNA) where: Base-Base interactions energy: -232.469 where: short stacking energy: -90.739 Base-Backbone interact. energy: -0.390 local terms energy: -114.204397 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -33.623 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: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -317.733265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.733265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.733265 (E_RNA) where: Base-Base interactions energy: -212.717 where: short stacking energy: -90.729 Base-Backbone interact. energy: -0.024 local terms energy: -104.992385 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -337.643337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.643337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.643337 (E_RNA) where: Base-Base interactions energy: -225.020 where: short stacking energy: -89.072 Base-Backbone interact. energy: -1.116 local terms energy: -111.507009 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -233.433594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.433594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.433594 (E_RNA) where: Base-Base interactions energy: -144.632 where: short stacking energy: -64.682 Base-Backbone interact. energy: -0.681 local terms energy: -88.120267 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -17.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -239.039644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.039644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.039644 (E_RNA) where: Base-Base interactions energy: -148.138 where: short stacking energy: -69.123 Base-Backbone interact. energy: -0.091 local terms energy: -90.810819 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -114.642631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.642631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.642631 (E_RNA) where: Base-Base interactions energy: -50.252 where: short stacking energy: -36.323 Base-Backbone interact. energy: -0.305 local terms energy: -64.085444 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: 0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -112.993896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.993896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.993896 (E_RNA) where: Base-Base interactions energy: -42.978 where: short stacking energy: -39.895 Base-Backbone interact. energy: -0.092 local terms energy: -69.924036 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -10.467 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: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -390.040147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.040147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.040147 (E_RNA) where: Base-Base interactions energy: -258.971 where: short stacking energy: -120.743 Base-Backbone interact. energy: -0.666 local terms energy: -130.403451 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -390.652623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.652623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.652623 (E_RNA) where: Base-Base interactions energy: -267.313 where: short stacking energy: -116.099 Base-Backbone interact. energy: -0.793 local terms energy: -122.546676 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -34.803 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: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -379.527330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.527330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.527330 (E_RNA) where: Base-Base interactions energy: -257.513 where: short stacking energy: -121.257 Base-Backbone interact. energy: 0.333 local terms energy: -122.347561 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -31.280 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: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -341.685436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.685436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.685436 (E_RNA) where: Base-Base interactions energy: -239.361 where: short stacking energy: -97.124 Base-Backbone interact. energy: -0.554 local terms energy: -101.770578 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -30.747 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: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -329.469371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.469371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.469371 (E_RNA) where: Base-Base interactions energy: -228.147 where: short stacking energy: -99.596 Base-Backbone interact. energy: -0.342 local terms energy: -100.980811 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -337.049675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.049675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.049675 (E_RNA) where: Base-Base interactions energy: -240.155 where: short stacking energy: -96.587 Base-Backbone interact. energy: -0.165 local terms energy: -96.729678 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -226.374786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.374786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.374786 (E_RNA) where: Base-Base interactions energy: -139.452 where: short stacking energy: -60.839 Base-Backbone interact. energy: 0.010 local terms energy: -86.933011 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -16.614 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: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -226.847417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.847417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.847417 (E_RNA) where: Base-Base interactions energy: -143.279 where: short stacking energy: -59.095 Base-Backbone interact. energy: -1.178 local terms energy: -82.390407 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -108.834904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.834904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.834904 (E_RNA) where: Base-Base interactions energy: -42.723 where: short stacking energy: -38.912 Base-Backbone interact. energy: -0.328 local terms energy: -65.784086 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -113.316614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.316614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.316614 (E_RNA) where: Base-Base interactions energy: -36.257 where: short stacking energy: -34.107 Base-Backbone interact. energy: 1.296 local terms energy: -78.355879 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -388.816067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.816067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.816067 (E_RNA) where: Base-Base interactions energy: -266.810 where: short stacking energy: -117.377 Base-Backbone interact. energy: -0.566 local terms energy: -121.440774 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -381.408898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.408898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.408898 (E_RNA) where: Base-Base interactions energy: -259.498 where: short stacking energy: -115.152 Base-Backbone interact. energy: -0.001 local terms energy: -121.910255 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -369.361787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.361787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.361787 (E_RNA) where: Base-Base interactions energy: -255.186 where: short stacking energy: -111.843 Base-Backbone interact. energy: -0.012 local terms energy: -114.163419 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -29.263 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: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -326.172771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.172771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.172771 (E_RNA) where: Base-Base interactions energy: -217.228 where: short stacking energy: -91.052 Base-Backbone interact. energy: -0.009 local terms energy: -108.935330 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -14.957 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -307.922706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.922706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.922706 (E_RNA) where: Base-Base interactions energy: -205.217 where: short stacking energy: -83.452 Base-Backbone interact. energy: -0.533 local terms energy: -102.173135 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -14.694 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -327.613643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.613643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.613643 (E_RNA) where: Base-Base interactions energy: -239.065 where: short stacking energy: -95.167 Base-Backbone interact. energy: -0.253 local terms energy: -88.295295 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -15.431 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: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -238.707411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.707411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.707411 (E_RNA) where: Base-Base interactions energy: -147.192 where: short stacking energy: -75.351 Base-Backbone interact. energy: -0.058 local terms energy: -91.457560 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -9.676 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -215.189854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.189854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.189854 (E_RNA) where: Base-Base interactions energy: -148.987 where: short stacking energy: -59.057 Base-Backbone interact. energy: 0.053 local terms energy: -66.256009 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -3.561 tors. eta vs tors. theta energy: -10.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -122.791644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.791644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.791644 (E_RNA) where: Base-Base interactions energy: -48.849 where: short stacking energy: -36.022 Base-Backbone interact. energy: -0.474 local terms energy: -73.468707 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: 3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -107.837700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.837700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.837700 (E_RNA) where: Base-Base interactions energy: -44.320 where: short stacking energy: -35.632 Base-Backbone interact. energy: -0.223 local terms energy: -63.294335 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -389.566267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.566267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.566267 (E_RNA) where: Base-Base interactions energy: -265.430 where: short stacking energy: -122.098 Base-Backbone interact. energy: -0.001 local terms energy: -124.135029 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -382.385174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.385174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.385174 (E_RNA) where: Base-Base interactions energy: -258.390 where: short stacking energy: -103.845 Base-Backbone interact. energy: -0.099 local terms energy: -123.895631 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -30.556 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: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -355.042622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.042622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.042622 (E_RNA) where: Base-Base interactions energy: -227.602 where: short stacking energy: -102.516 Base-Backbone interact. energy: -0.024 local terms energy: -127.417124 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -17.174 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -371.356270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.356270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.356270 (E_RNA) where: Base-Base interactions energy: -255.642 where: short stacking energy: -114.738 Base-Backbone interact. energy: -0.044 local terms energy: -115.670182 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -331.699647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.699647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.699647 (E_RNA) where: Base-Base interactions energy: -224.965 where: short stacking energy: -91.679 Base-Backbone interact. energy: -0.160 local terms energy: -106.574171 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -315.264517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.264517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.264517 (E_RNA) where: Base-Base interactions energy: -219.241 where: short stacking energy: -89.681 Base-Backbone interact. energy: -0.393 local terms energy: -95.630020 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -230.929179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.929179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.929179 (E_RNA) where: Base-Base interactions energy: -139.149 where: short stacking energy: -63.811 Base-Backbone interact. energy: -0.371 local terms energy: -91.409639 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -267.984834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.984834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.984834 (E_RNA) where: Base-Base interactions energy: -175.483 where: short stacking energy: -88.099 Base-Backbone interact. energy: -0.240 local terms energy: -92.261847 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -28.578 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: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -125.499956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.499956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.499956 (E_RNA) where: Base-Base interactions energy: -54.647 where: short stacking energy: -38.821 Base-Backbone interact. energy: 0.623 local terms energy: -71.476248 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -111.363418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.363418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.363418 (E_RNA) where: Base-Base interactions energy: -35.466 where: short stacking energy: -30.581 Base-Backbone interact. energy: -0.815 local terms energy: -75.082017 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -392.075329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.075329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.075329 (E_RNA) where: Base-Base interactions energy: -268.457 where: short stacking energy: -113.365 Base-Backbone interact. energy: 0.108 local terms energy: -123.726344 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -385.007686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.007686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.007686 (E_RNA) where: Base-Base interactions energy: -259.523 where: short stacking energy: -120.446 Base-Backbone interact. energy: -0.168 local terms energy: -125.317297 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -356.711050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.711050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.711050 (E_RNA) where: Base-Base interactions energy: -239.731 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.341 local terms energy: -116.638608 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -362.026853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.026853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.026853 (E_RNA) where: Base-Base interactions energy: -244.371 where: short stacking energy: -106.797 Base-Backbone interact. energy: -0.004 local terms energy: -117.652103 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -323.291125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.291125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.291125 (E_RNA) where: Base-Base interactions energy: -209.244 where: short stacking energy: -81.977 Base-Backbone interact. energy: 1.949 local terms energy: -115.996740 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -317.262857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.262857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.262857 (E_RNA) where: Base-Base interactions energy: -212.000 where: short stacking energy: -88.687 Base-Backbone interact. energy: -0.019 local terms energy: -105.243330 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -22.128 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: 231 Temperature: 1.200000 Total energy: -226.288746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.288746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.288746 (E_RNA) where: Base-Base interactions energy: -136.693 where: short stacking energy: -59.777 Base-Backbone interact. energy: -1.419 local terms energy: -88.176451 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -14.488 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: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -259.928198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.928198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.928198 (E_RNA) where: Base-Base interactions energy: -173.820 where: short stacking energy: -81.574 Base-Backbone interact. energy: 2.252 local terms energy: -88.360265 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -11.452 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -21.417 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: 231 Temperature: 1.300000 Total energy: -116.807186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.807186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.807186 (E_RNA) where: Base-Base interactions energy: -52.008 where: short stacking energy: -31.921 Base-Backbone interact. energy: -1.000 local terms energy: -63.799201 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -8.374 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: 1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -106.381663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.381663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.381663 (E_RNA) where: Base-Base interactions energy: -43.393 where: short stacking energy: -41.967 Base-Backbone interact. energy: -0.615 local terms energy: -62.372803 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: 3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -389.612489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.612489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.612489 (E_RNA) where: Base-Base interactions energy: -267.085 where: short stacking energy: -122.620 Base-Backbone interact. energy: -0.381 local terms energy: -122.146489 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -37.470 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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -381.535549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.535549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.535549 (E_RNA) where: Base-Base interactions energy: -259.644 where: short stacking energy: -120.945 Base-Backbone interact. energy: -0.281 local terms energy: -121.609725 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -36.971 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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -366.562599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.562599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.562599 (E_RNA) where: Base-Base interactions energy: -246.971 where: short stacking energy: -109.653 Base-Backbone interact. energy: -0.354 local terms energy: -119.237627 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -14.188 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: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -336.666844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.666844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.666844 (E_RNA) where: Base-Base interactions energy: -231.595 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.003 local terms energy: -105.068187 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -330.595637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.595637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.595637 (E_RNA) where: Base-Base interactions energy: -220.793 where: short stacking energy: -91.561 Base-Backbone interact. energy: 0.350 local terms energy: -110.152134 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -320.074539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.074539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.074539 (E_RNA) where: Base-Base interactions energy: -212.473 where: short stacking energy: -92.098 Base-Backbone interact. energy: -0.126 local terms energy: -107.475377 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -16.005 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: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -275.913774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.913774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.913774 (E_RNA) where: Base-Base interactions energy: -181.728 where: short stacking energy: -86.109 Base-Backbone interact. energy: 0.384 local terms energy: -94.569885 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -20.016 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: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -235.342687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.342687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.342687 (E_RNA) where: Base-Base interactions energy: -148.673 where: short stacking energy: -72.963 Base-Backbone interact. energy: -0.189 local terms energy: -86.481207 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -134.511664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.511664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.511664 (E_RNA) where: Base-Base interactions energy: -56.424 where: short stacking energy: -26.250 Base-Backbone interact. energy: -0.293 local terms energy: -77.794704 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -5.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -105.111025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.111025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.111025 (E_RNA) where: Base-Base interactions energy: -37.581 where: short stacking energy: -33.555 Base-Backbone interact. energy: -0.190 local terms energy: -67.340090 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -391.597084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.597084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.597084 (E_RNA) where: Base-Base interactions energy: -263.963 where: short stacking energy: -122.044 Base-Backbone interact. energy: -0.159 local terms energy: -127.474648 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -37.808 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: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -384.380068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.380068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.380068 (E_RNA) where: Base-Base interactions energy: -268.265 where: short stacking energy: -116.217 Base-Backbone interact. energy: -0.004 local terms energy: -116.111075 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -35.463 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -383.984751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.984751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.984751 (E_RNA) where: Base-Base interactions energy: -254.562 where: short stacking energy: -116.302 Base-Backbone interact. energy: 0.153 local terms energy: -129.575660 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -351.102190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.102190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.102190 (E_RNA) where: Base-Base interactions energy: -234.311 where: short stacking energy: -93.526 Base-Backbone interact. energy: -0.054 local terms energy: -116.736720 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -29.785 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: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -327.901892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.901892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.901892 (E_RNA) where: Base-Base interactions energy: -217.821 where: short stacking energy: -93.049 Base-Backbone interact. energy: 0.375 local terms energy: -110.455209 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -26.675 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -331.049962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.049962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.049962 (E_RNA) where: Base-Base interactions energy: -220.982 where: short stacking energy: -95.926 Base-Backbone interact. energy: -0.766 local terms energy: -109.301952 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -259.639404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.639404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.639404 (E_RNA) where: Base-Base interactions energy: -165.074 where: short stacking energy: -82.854 Base-Backbone interact. energy: -0.455 local terms energy: -94.110256 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -21.358 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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -258.224559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.224559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.224559 (E_RNA) where: Base-Base interactions energy: -178.725 where: short stacking energy: -81.091 Base-Backbone interact. energy: -0.227 local terms energy: -79.272455 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -11.958 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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -118.694046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.694046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.694046 (E_RNA) where: Base-Base interactions energy: -39.025 where: short stacking energy: -39.025 Base-Backbone interact. energy: -0.224 local terms energy: -79.445072 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -6.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -106.795151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.795151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.795151 (E_RNA) where: Base-Base interactions energy: -36.689 where: short stacking energy: -32.933 Base-Backbone interact. energy: 1.910 local terms energy: -72.016354 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -390.762270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.762270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.762270 (E_RNA) where: Base-Base interactions energy: -266.321 where: short stacking energy: -115.329 Base-Backbone interact. energy: -0.050 local terms energy: -124.390913 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -388.799643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.799643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.799643 (E_RNA) where: Base-Base interactions energy: -262.698 where: short stacking energy: -117.383 Base-Backbone interact. energy: -0.882 local terms energy: -125.218840 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -348.358484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.358484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.358484 (E_RNA) where: Base-Base interactions energy: -236.860 where: short stacking energy: -102.857 Base-Backbone interact. energy: -0.590 local terms energy: -110.908378 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -371.574797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.574797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.574797 (E_RNA) where: Base-Base interactions energy: -258.742 where: short stacking energy: -112.760 Base-Backbone interact. energy: -0.001 local terms energy: -112.831779 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -328.892224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.892224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.892224 (E_RNA) where: Base-Base interactions energy: -227.968 where: short stacking energy: -94.211 Base-Backbone interact. energy: -0.497 local terms energy: -100.427742 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -15.083 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -311.799373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.799373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.799373 (E_RNA) where: Base-Base interactions energy: -212.192 where: short stacking energy: -88.325 Base-Backbone interact. energy: -0.624 local terms energy: -98.983217 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -275.116993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.116993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.116993 (E_RNA) where: Base-Base interactions energy: -176.596 where: short stacking energy: -82.204 Base-Backbone interact. energy: -1.773 local terms energy: -96.747890 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -268.576989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.576989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.576989 (E_RNA) where: Base-Base interactions energy: -180.226 where: short stacking energy: -75.845 Base-Backbone interact. energy: -0.104 local terms energy: -88.246957 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -128.628643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.628643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.628643 (E_RNA) where: Base-Base interactions energy: -62.637 where: short stacking energy: -49.923 Base-Backbone interact. energy: 1.395 local terms energy: -67.386101 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -3.585 tors. eta vs tors. theta energy: -5.890 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: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -107.060652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.060652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.060652 (E_RNA) where: Base-Base interactions energy: -36.783 where: short stacking energy: -28.762 Base-Backbone interact. energy: -0.364 local terms energy: -69.913689 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -9.366 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: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -388.658115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.658115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.658115 (E_RNA) where: Base-Base interactions energy: -259.435 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.822 local terms energy: -128.400241 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -36.664 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: 235 Temperature: 0.950000 Total energy: -387.249289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.249289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.249289 (E_RNA) where: Base-Base interactions energy: -256.411 where: short stacking energy: -120.290 Base-Backbone interact. energy: -0.042 local terms energy: -130.796236 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -353.152769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.152769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.152769 (E_RNA) where: Base-Base interactions energy: -233.685 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.701 local terms energy: -118.766989 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -15.419 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: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -374.826736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.826736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.826736 (E_RNA) where: Base-Base interactions energy: -256.193 where: short stacking energy: -114.113 Base-Backbone interact. energy: -0.003 local terms energy: -118.630446 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -331.359393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.359393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.359393 (E_RNA) where: Base-Base interactions energy: -222.802 where: short stacking energy: -89.690 Base-Backbone interact. energy: -0.022 local terms energy: -108.535994 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -30.561 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: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -327.596914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.596914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.596914 (E_RNA) where: Base-Base interactions energy: -220.495 where: short stacking energy: -93.819 Base-Backbone interact. energy: -0.270 local terms energy: -106.832143 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -259.288505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.288505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.288505 (E_RNA) where: Base-Base interactions energy: -165.956 where: short stacking energy: -76.973 Base-Backbone interact. energy: 0.643 local terms energy: -93.975207 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -18.922 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: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -282.022780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.022780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.022780 (E_RNA) where: Base-Base interactions energy: -191.423 where: short stacking energy: -78.664 Base-Backbone interact. energy: -0.123 local terms energy: -90.476679 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -132.267000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.267000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.267000 (E_RNA) where: Base-Base interactions energy: -49.891 where: short stacking energy: -36.925 Base-Backbone interact. energy: -0.103 local terms energy: -82.272984 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -109.947949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.947949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.947949 (E_RNA) where: Base-Base interactions energy: -39.871 where: short stacking energy: -38.619 Base-Backbone interact. energy: 1.932 local terms energy: -72.008704 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -390.365180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.365180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.365180 (E_RNA) where: Base-Base interactions energy: -269.870 where: short stacking energy: -125.176 Base-Backbone interact. energy: -0.055 local terms energy: -120.439933 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -38.386 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: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -385.720788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.720788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.720788 (E_RNA) where: Base-Base interactions energy: -262.385 where: short stacking energy: -122.174 Base-Backbone interact. energy: -0.008 local terms energy: -123.327612 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -378.703658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.703658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.703658 (E_RNA) where: Base-Base interactions energy: -248.397 where: short stacking energy: -114.745 Base-Backbone interact. energy: -0.615 local terms energy: -129.691917 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -352.455105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.455105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.455105 (E_RNA) where: Base-Base interactions energy: -240.409 where: short stacking energy: -92.463 Base-Backbone interact. energy: -0.949 local terms energy: -111.097344 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -17.875 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: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -339.717402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.717402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.717402 (E_RNA) where: Base-Base interactions energy: -238.776 where: short stacking energy: -106.924 Base-Backbone interact. energy: 0.930 local terms energy: -101.871086 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -26.614 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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -320.537520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.537520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.537520 (E_RNA) where: Base-Base interactions energy: -223.343 where: short stacking energy: -71.726 Base-Backbone interact. energy: -0.262 local terms energy: -96.932850 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -279.112908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.112908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.112908 (E_RNA) where: Base-Base interactions energy: -198.140 where: short stacking energy: -70.085 Base-Backbone interact. energy: 2.648 local terms energy: -83.621095 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -12.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -260.355071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.355071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.355071 (E_RNA) where: Base-Base interactions energy: -167.378 where: short stacking energy: -78.213 Base-Backbone interact. energy: -0.371 local terms energy: -92.606793 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -20.104 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: 236 Temperature: 1.300000 Total energy: -113.848429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.848429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.848429 (E_RNA) where: Base-Base interactions energy: -36.679 where: short stacking energy: -29.299 Base-Backbone interact. energy: -0.464 local terms energy: -76.705831 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -114.155034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.155034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.155034 (E_RNA) where: Base-Base interactions energy: -58.202 where: short stacking energy: -40.876 Base-Backbone interact. energy: -0.161 local terms energy: -55.792352 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -5.202 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: 237 Temperature: 0.900000 Total energy: -396.795980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.795980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.795980 (E_RNA) where: Base-Base interactions energy: -265.670 where: short stacking energy: -123.729 Base-Backbone interact. energy: -1.069 local terms energy: -130.057271 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -35.871 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -386.264733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.264733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.264733 (E_RNA) where: Base-Base interactions energy: -259.170 where: short stacking energy: -118.928 Base-Backbone interact. energy: -0.118 local terms energy: -126.976096 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -35.413 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: 237 Temperature: 1.000000 Total energy: -377.710417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.710417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.710417 (E_RNA) where: Base-Base interactions energy: -259.138 where: short stacking energy: -121.076 Base-Backbone interact. energy: -0.004 local terms energy: -118.567963 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -35.191 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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -341.850721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.850721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.850721 (E_RNA) where: Base-Base interactions energy: -238.001 where: short stacking energy: -102.152 Base-Backbone interact. energy: -0.069 local terms energy: -103.780268 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -321.726286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.726286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.726286 (E_RNA) where: Base-Base interactions energy: -221.177 where: short stacking energy: -88.144 Base-Backbone interact. energy: -0.193 local terms energy: -100.356992 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -20.871 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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -318.857111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.857111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.857111 (E_RNA) where: Base-Base interactions energy: -224.320 where: short stacking energy: -85.315 Base-Backbone interact. energy: -0.239 local terms energy: -94.298417 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -281.770197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.770197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.770197 (E_RNA) where: Base-Base interactions energy: -190.007 where: short stacking energy: -81.547 Base-Backbone interact. energy: -1.481 local terms energy: -90.282284 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -247.388659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.388659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.388659 (E_RNA) where: Base-Base interactions energy: -169.552 where: short stacking energy: -72.399 Base-Backbone interact. energy: -0.890 local terms energy: -76.946307 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -12.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -108.730677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.730677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.730677 (E_RNA) where: Base-Base interactions energy: -40.233 where: short stacking energy: -27.815 Base-Backbone interact. energy: -1.082 local terms energy: -67.415698 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: 0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -105.441568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.441568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.441568 (E_RNA) where: Base-Base interactions energy: -40.169 where: short stacking energy: -39.361 Base-Backbone interact. energy: -1.725 local terms energy: -63.547781 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -399.486034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.486034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.486034 (E_RNA) where: Base-Base interactions energy: -271.597 where: short stacking energy: -121.777 Base-Backbone interact. energy: -0.003 local terms energy: -127.886092 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -378.571601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.571601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.571601 (E_RNA) where: Base-Base interactions energy: -257.025 where: short stacking energy: -119.922 Base-Backbone interact. energy: -1.005 local terms energy: -120.542126 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -37.017 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -343.783578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.783578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.783578 (E_RNA) where: Base-Base interactions energy: -232.234 where: short stacking energy: -98.378 Base-Backbone interact. energy: -0.090 local terms energy: -111.459557 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -367.552654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.552654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.552654 (E_RNA) where: Base-Base interactions energy: -254.014 where: short stacking energy: -113.466 Base-Backbone interact. energy: -0.451 local terms energy: -113.088231 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -320.797705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.797705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.797705 (E_RNA) where: Base-Base interactions energy: -224.859 where: short stacking energy: -98.834 Base-Backbone interact. energy: -0.326 local terms energy: -95.612206 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -25.085 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: 238 Temperature: 1.150000 Total energy: -323.665224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.665224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.665224 (E_RNA) where: Base-Base interactions energy: -224.110 where: short stacking energy: -89.866 Base-Backbone interact. energy: -0.103 local terms energy: -99.451556 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -28.978 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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -221.177145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.177145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.177145 (E_RNA) where: Base-Base interactions energy: -130.424 where: short stacking energy: -68.643 Base-Backbone interact. energy: -0.161 local terms energy: -90.592020 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -278.359968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.359968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.359968 (E_RNA) where: Base-Base interactions energy: -201.824 where: short stacking energy: -75.041 Base-Backbone interact. energy: -0.480 local terms energy: -76.055832 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -108.395328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.395328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.395328 (E_RNA) where: Base-Base interactions energy: -35.472 where: short stacking energy: -28.573 Base-Backbone interact. energy: -0.399 local terms energy: -72.524458 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: 3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -170.909616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.909616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.909616 (E_RNA) where: Base-Base interactions energy: -99.995 where: short stacking energy: -49.953 Base-Backbone interact. energy: -0.190 local terms energy: -70.725560 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -14.978 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: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -390.576479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.576479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.576479 (E_RNA) where: Base-Base interactions energy: -260.343 where: short stacking energy: -123.249 Base-Backbone interact. energy: -0.821 local terms energy: -129.412403 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -36.955 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -378.869147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.869147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.869147 (E_RNA) where: Base-Base interactions energy: -253.870 where: short stacking energy: -115.903 Base-Backbone interact. energy: -0.012 local terms energy: -124.986495 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -347.339213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.339213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.339213 (E_RNA) where: Base-Base interactions energy: -234.122 where: short stacking energy: -94.729 Base-Backbone interact. energy: -1.942 local terms energy: -111.275460 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -360.894896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.894896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.894896 (E_RNA) where: Base-Base interactions energy: -244.549 where: short stacking energy: -106.634 Base-Backbone interact. energy: -0.114 local terms energy: -116.232083 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -32.640 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: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -333.053148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.053148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.053148 (E_RNA) where: Base-Base interactions energy: -226.103 where: short stacking energy: -98.096 Base-Backbone interact. energy: -0.006 local terms energy: -106.944750 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -30.681 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: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -320.616365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.616365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.616365 (E_RNA) where: Base-Base interactions energy: -219.760 where: short stacking energy: -98.197 Base-Backbone interact. energy: -0.418 local terms energy: -100.437888 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -229.923822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.923822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.923822 (E_RNA) where: Base-Base interactions energy: -139.117 where: short stacking energy: -67.847 Base-Backbone interact. energy: -1.204 local terms energy: -89.602826 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -279.310438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.310438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.310438 (E_RNA) where: Base-Base interactions energy: -186.017 where: short stacking energy: -61.561 Base-Backbone interact. energy: -0.960 local terms energy: -92.333295 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -117.877563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.877563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.877563 (E_RNA) where: Base-Base interactions energy: -51.334 where: short stacking energy: -38.005 Base-Backbone interact. energy: -1.156 local terms energy: -65.388234 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -9.965 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: 0.993 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: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -196.380473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.380473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.380473 (E_RNA) where: Base-Base interactions energy: -118.220 where: short stacking energy: -62.698 Base-Backbone interact. energy: -0.526 local terms energy: -77.633876 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -395.399195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.399195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.399195 (E_RNA) where: Base-Base interactions energy: -268.221 where: short stacking energy: -124.455 Base-Backbone interact. energy: -0.003 local terms energy: -127.174569 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -16.606 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: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -389.837739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.837739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.837739 (E_RNA) where: Base-Base interactions energy: -260.487 where: short stacking energy: -120.656 Base-Backbone interact. energy: -0.921 local terms energy: -128.429884 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -19.660 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: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -379.801685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.801685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.801685 (E_RNA) where: Base-Base interactions energy: -265.738 where: short stacking energy: -117.714 Base-Backbone interact. energy: -0.028 local terms energy: -114.036136 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -34.560 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: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -347.409289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.409289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.409289 (E_RNA) where: Base-Base interactions energy: -229.791 where: short stacking energy: -93.469 Base-Backbone interact. energy: -1.611 local terms energy: -116.008178 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -30.557 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: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -320.253963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.253963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.253963 (E_RNA) where: Base-Base interactions energy: -228.349 where: short stacking energy: -95.155 Base-Backbone interact. energy: -0.208 local terms energy: -91.696875 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -307.949106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.949106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.949106 (E_RNA) where: Base-Base interactions energy: -197.670 where: short stacking energy: -84.464 Base-Backbone interact. energy: -0.147 local terms energy: -110.132622 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -287.198386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.198386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.198386 (E_RNA) where: Base-Base interactions energy: -190.977 where: short stacking energy: -81.564 Base-Backbone interact. energy: -0.114 local terms energy: -96.107209 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -222.142455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.142455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.142455 (E_RNA) where: Base-Base interactions energy: -131.787 where: short stacking energy: -68.859 Base-Backbone interact. energy: -0.067 local terms energy: -90.287992 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -10.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -206.786419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.786419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.786419 (E_RNA) where: Base-Base interactions energy: -118.951 where: short stacking energy: -62.220 Base-Backbone interact. energy: -0.322 local terms energy: -87.513327 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -12.695 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: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -113.762656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.762656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.762656 (E_RNA) where: Base-Base interactions energy: -38.460 where: short stacking energy: -34.512 Base-Backbone interact. energy: -0.384 local terms energy: -74.918731 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -392.832453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.832453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.832453 (E_RNA) where: Base-Base interactions energy: -271.189 where: short stacking energy: -119.852 Base-Backbone interact. energy: -1.508 local terms energy: -120.135749 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -16.962 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: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -385.550103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.550103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.550103 (E_RNA) where: Base-Base interactions energy: -253.028 where: short stacking energy: -114.113 Base-Backbone interact. energy: -3.676 local terms energy: -128.846412 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -389.434794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.434794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.434794 (E_RNA) where: Base-Base interactions energy: -261.111 where: short stacking energy: -125.712 Base-Backbone interact. energy: -0.010 local terms energy: -128.314209 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -334.089788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.089788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.089788 (E_RNA) where: Base-Base interactions energy: -233.564 where: short stacking energy: -91.230 Base-Backbone interact. energy: -0.211 local terms energy: -100.314413 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -324.205354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.205354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.205354 (E_RNA) where: Base-Base interactions energy: -219.070 where: short stacking energy: -91.322 Base-Backbone interact. energy: -0.383 local terms energy: -104.752210 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -312.925757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.925757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.925757 (E_RNA) where: Base-Base interactions energy: -207.281 where: short stacking energy: -89.921 Base-Backbone interact. energy: 0.030 local terms energy: -105.675264 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -297.117902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.117902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.117902 (E_RNA) where: Base-Base interactions energy: -198.814 where: short stacking energy: -95.346 Base-Backbone interact. energy: -0.074 local terms energy: -98.230140 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -24.012 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: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -262.257542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.257542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.257542 (E_RNA) where: Base-Base interactions energy: -167.988 where: short stacking energy: -65.472 Base-Backbone interact. energy: -0.984 local terms energy: -93.285926 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -198.677840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.677840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.677840 (E_RNA) where: Base-Base interactions energy: -121.548 where: short stacking energy: -60.853 Base-Backbone interact. energy: -0.657 local terms energy: -76.472793 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -6.492 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: 241 Temperature: 1.350000 Total energy: -109.182541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.182541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.182541 (E_RNA) where: Base-Base interactions energy: -31.102 where: short stacking energy: -24.037 Base-Backbone interact. energy: -0.607 local terms energy: -77.473633 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -392.352118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.352118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.352118 (E_RNA) where: Base-Base interactions energy: -272.484 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.010 local terms energy: -119.858358 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -390.177332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.177332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.177332 (E_RNA) where: Base-Base interactions energy: -268.034 where: short stacking energy: -118.929 Base-Backbone interact. energy: -0.112 local terms energy: -122.030812 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -32.748 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: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -351.452955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.452955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.452955 (E_RNA) where: Base-Base interactions energy: -247.369 where: short stacking energy: -109.179 Base-Backbone interact. energy: -0.037 local terms energy: -104.046720 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -15.851 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: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -369.145023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.145023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.145023 (E_RNA) where: Base-Base interactions energy: -257.738 where: short stacking energy: -113.662 Base-Backbone interact. energy: -0.056 local terms energy: -111.351086 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -32.266 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: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -321.290968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.290968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.290968 (E_RNA) where: Base-Base interactions energy: -215.145 where: short stacking energy: -79.962 Base-Backbone interact. energy: -0.584 local terms energy: -105.561501 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -15.614 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -328.624847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.624847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.624847 (E_RNA) where: Base-Base interactions energy: -230.122 where: short stacking energy: -92.123 Base-Backbone interact. energy: -0.874 local terms energy: -97.628352 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -282.161491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.161491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.161491 (E_RNA) where: Base-Base interactions energy: -185.147 where: short stacking energy: -72.551 Base-Backbone interact. energy: -0.109 local terms energy: -96.905122 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -244.899561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.899561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.899561 (E_RNA) where: Base-Base interactions energy: -145.325 where: short stacking energy: -66.949 Base-Backbone interact. energy: -0.464 local terms energy: -99.111172 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -11.764 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: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -198.860362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.860362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.860362 (E_RNA) where: Base-Base interactions energy: -120.759 where: short stacking energy: -47.560 Base-Backbone interact. energy: -0.482 local terms energy: -77.620002 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -7.720 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: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -119.833199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.833199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.833199 (E_RNA) where: Base-Base interactions energy: -70.775 where: short stacking energy: -41.075 Base-Backbone interact. energy: -0.045 local terms energy: -49.013054 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -2.742 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: 243 Temperature: 0.900000 Total energy: -394.712593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.712593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.712593 (E_RNA) where: Base-Base interactions energy: -266.086 where: short stacking energy: -113.146 Base-Backbone interact. energy: -0.293 local terms energy: -128.333650 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -386.702410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.702410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.702410 (E_RNA) where: Base-Base interactions energy: -257.859 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.845 local terms energy: -127.997852 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -360.532911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.532911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.532911 (E_RNA) where: Base-Base interactions energy: -242.499 where: short stacking energy: -102.731 Base-Backbone interact. energy: -0.491 local terms energy: -117.542538 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -372.215666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.215666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.215666 (E_RNA) where: Base-Base interactions energy: -251.489 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.005 local terms energy: -120.721124 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -32.280 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: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -331.483000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.483000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.483000 (E_RNA) where: Base-Base interactions energy: -225.423 where: short stacking energy: -97.592 Base-Backbone interact. energy: -1.369 local terms energy: -104.690932 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -327.141004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.141004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.141004 (E_RNA) where: Base-Base interactions energy: -220.663 where: short stacking energy: -91.959 Base-Backbone interact. energy: -0.739 local terms energy: -105.739399 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -282.748730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.748730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.748730 (E_RNA) where: Base-Base interactions energy: -192.028 where: short stacking energy: -83.562 Base-Backbone interact. energy: -0.738 local terms energy: -89.982854 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -19.590 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -197.147941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.147941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.147941 (E_RNA) where: Base-Base interactions energy: -127.464 where: short stacking energy: -49.535 Base-Backbone interact. energy: 1.416 local terms energy: -71.100629 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -237.192643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.192643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.192643 (E_RNA) where: Base-Base interactions energy: -150.731 where: short stacking energy: -67.524 Base-Backbone interact. energy: -0.521 local terms energy: -85.941581 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -15.865 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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -107.371661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.371661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.371661 (E_RNA) where: Base-Base interactions energy: -40.235 where: short stacking energy: -40.235 Base-Backbone interact. energy: -0.045 local terms energy: -67.090787 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -390.375625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.375625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.375625 (E_RNA) where: Base-Base interactions energy: -267.987 where: short stacking energy: -122.779 Base-Backbone interact. energy: -0.039 local terms energy: -122.350254 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -391.120884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.120884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.120884 (E_RNA) where: Base-Base interactions energy: -262.392 where: short stacking energy: -118.323 Base-Backbone interact. energy: -0.051 local terms energy: -128.677550 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -387.560523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.560523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.560523 (E_RNA) where: Base-Base interactions energy: -263.768 where: short stacking energy: -124.135 Base-Backbone interact. energy: -0.180 local terms energy: -123.613131 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -16.345 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -350.061834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.061834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.061834 (E_RNA) where: Base-Base interactions energy: -237.021 where: short stacking energy: -97.982 Base-Backbone interact. energy: -0.498 local terms energy: -112.542479 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -325.969198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.969198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.969198 (E_RNA) where: Base-Base interactions energy: -229.634 where: short stacking energy: -85.919 Base-Backbone interact. energy: -1.060 local terms energy: -95.274661 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -22.929 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: 244 Temperature: 1.150000 Total energy: -331.933397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.933397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.933397 (E_RNA) where: Base-Base interactions energy: -220.259 where: short stacking energy: -92.201 Base-Backbone interact. energy: -0.602 local terms energy: -111.072154 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -200.059205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.059205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.059205 (E_RNA) where: Base-Base interactions energy: -129.999 where: short stacking energy: -53.886 Base-Backbone interact. energy: 3.235 local terms energy: -73.294720 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -9.170 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: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -232.530336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.530336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.530336 (E_RNA) where: Base-Base interactions energy: -146.506 where: short stacking energy: -66.930 Base-Backbone interact. energy: 0.129 local terms energy: -86.153684 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -12.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -111.386545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.386545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.386545 (E_RNA) where: Base-Base interactions energy: -41.221 where: short stacking energy: -34.786 Base-Backbone interact. energy: -0.354 local terms energy: -69.811546 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -16.987 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: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -221.503652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.503652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.503652 (E_RNA) where: Base-Base interactions energy: -140.345 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.235 local terms energy: -80.923570 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -397.003939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.003939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.003939 (E_RNA) where: Base-Base interactions energy: -266.436 where: short stacking energy: -123.426 Base-Backbone interact. energy: -0.014 local terms energy: -130.553944 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -39.501 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: 245 Temperature: 0.950000 Total energy: -374.670144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.670144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.670144 (E_RNA) where: Base-Base interactions energy: -245.186 where: short stacking energy: -102.818 Base-Backbone interact. energy: -0.030 local terms energy: -129.454461 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -18.464 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: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -370.003417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.003417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.003417 (E_RNA) where: Base-Base interactions energy: -246.103 where: short stacking energy: -114.654 Base-Backbone interact. energy: -0.006 local terms energy: -123.894523 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -14.615 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -347.561496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.561496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.561496 (E_RNA) where: Base-Base interactions energy: -235.501 where: short stacking energy: -88.315 Base-Backbone interact. energy: -0.036 local terms energy: -112.024280 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -29.545 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: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -323.914014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.914014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.914014 (E_RNA) where: Base-Base interactions energy: -230.682 where: short stacking energy: -89.651 Base-Backbone interact. energy: -0.465 local terms energy: -92.767724 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -22.378 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: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -319.366255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.366255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.366255 (E_RNA) where: Base-Base interactions energy: -219.406 where: short stacking energy: -86.585 Base-Backbone interact. energy: -0.310 local terms energy: -99.650342 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -224.541181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.541181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.541181 (E_RNA) where: Base-Base interactions energy: -139.499 where: short stacking energy: -74.604 Base-Backbone interact. energy: 2.711 local terms energy: -87.753723 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -16.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -260.988021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.988021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.988021 (E_RNA) where: Base-Base interactions energy: -158.380 where: short stacking energy: -68.849 Base-Backbone interact. energy: -0.095 local terms energy: -102.513187 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -113.720087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.720087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.720087 (E_RNA) where: Base-Base interactions energy: -40.432 where: short stacking energy: -39.253 Base-Backbone interact. energy: -0.347 local terms energy: -72.940476 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -8.710 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: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -167.761027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.761027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.761027 (E_RNA) where: Base-Base interactions energy: -99.966 where: short stacking energy: -47.469 Base-Backbone interact. energy: -0.417 local terms energy: -67.378775 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -374.760136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.760136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.760136 (E_RNA) where: Base-Base interactions energy: -246.982 where: short stacking energy: -112.642 Base-Backbone interact. energy: -0.004 local terms energy: -127.774542 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -388.708835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.708835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.708835 (E_RNA) where: Base-Base interactions energy: -273.861 where: short stacking energy: -123.235 Base-Backbone interact. energy: -0.003 local terms energy: -114.845553 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -370.622646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.622646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.622646 (E_RNA) where: Base-Base interactions energy: -245.452 where: short stacking energy: -108.980 Base-Backbone interact. energy: -0.046 local terms energy: -125.124731 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -14.425 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: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -335.887529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.887529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.887529 (E_RNA) where: Base-Base interactions energy: -226.780 where: short stacking energy: -94.164 Base-Backbone interact. energy: 0.344 local terms energy: -109.451461 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -28.737 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: 246 Temperature: 1.100000 Total energy: -329.515714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.515714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.515714 (E_RNA) where: Base-Base interactions energy: -232.651 where: short stacking energy: -94.750 Base-Backbone interact. energy: -0.195 local terms energy: -96.670350 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -316.231680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.231680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.231680 (E_RNA) where: Base-Base interactions energy: -214.169 where: short stacking energy: -84.014 Base-Backbone interact. energy: 0.357 local terms energy: -102.419279 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -216.012908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.012908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.012908 (E_RNA) where: Base-Base interactions energy: -129.730 where: short stacking energy: -64.360 Base-Backbone interact. energy: -0.758 local terms energy: -85.524214 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -9.018 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: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -263.353333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.353333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.353333 (E_RNA) where: Base-Base interactions energy: -181.065 where: short stacking energy: -67.903 Base-Backbone interact. energy: -0.102 local terms energy: -82.186269 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -8.748 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -124.923397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.923397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.923397 (E_RNA) where: Base-Base interactions energy: -62.101 where: short stacking energy: -43.082 Base-Backbone interact. energy: -0.231 local terms energy: -62.591707 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -115.052731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.052731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.052731 (E_RNA) where: Base-Base interactions energy: -39.203 where: short stacking energy: -35.420 Base-Backbone interact. energy: -0.188 local terms energy: -75.662219 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -388.991601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.991601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.991601 (E_RNA) where: Base-Base interactions energy: -255.719 where: short stacking energy: -111.300 Base-Backbone interact. energy: -1.097 local terms energy: -132.175867 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -380.122136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.122136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.122136 (E_RNA) where: Base-Base interactions energy: -259.280 where: short stacking energy: -110.149 Base-Backbone interact. energy: -0.127 local terms energy: -120.714303 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -17.185 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: 247 Temperature: 1.000000 Total energy: -375.070972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.070972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.070972 (E_RNA) where: Base-Base interactions energy: -257.798 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.281 local terms energy: -116.992033 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -332.118743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.118743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.118743 (E_RNA) where: Base-Base interactions energy: -222.985 where: short stacking energy: -87.333 Base-Backbone interact. energy: -0.043 local terms energy: -109.090854 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -27.341 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: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -329.027039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.027039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.027039 (E_RNA) where: Base-Base interactions energy: -228.990 where: short stacking energy: -94.184 Base-Backbone interact. energy: -0.314 local terms energy: -99.723855 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -325.745331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.745331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.745331 (E_RNA) where: Base-Base interactions energy: -231.585 where: short stacking energy: -97.756 Base-Backbone interact. energy: -1.046 local terms energy: -93.114941 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -10.485 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -219.796496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.796496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.796496 (E_RNA) where: Base-Base interactions energy: -132.091 where: short stacking energy: -64.500 Base-Backbone interact. energy: -0.184 local terms energy: -87.521529 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -11.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -266.399933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.399933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.399933 (E_RNA) where: Base-Base interactions energy: -179.490 where: short stacking energy: -75.337 Base-Backbone interact. energy: -0.281 local terms energy: -86.628516 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -117.055414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.055414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.055414 (E_RNA) where: Base-Base interactions energy: -45.815 where: short stacking energy: -38.150 Base-Backbone interact. energy: -0.746 local terms energy: -70.494879 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -109.077179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.077179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.077179 (E_RNA) where: Base-Base interactions energy: -36.891 where: short stacking energy: -31.150 Base-Backbone interact. energy: -0.037 local terms energy: -72.148988 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -394.435988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.435988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.435988 (E_RNA) where: Base-Base interactions energy: -269.449 where: short stacking energy: -122.959 Base-Backbone interact. energy: -0.007 local terms energy: -124.980085 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -379.922989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.922989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.922989 (E_RNA) where: Base-Base interactions energy: -259.318 where: short stacking energy: -115.498 Base-Backbone interact. energy: -0.440 local terms energy: -120.164701 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -353.741238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.741238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.741238 (E_RNA) where: Base-Base interactions energy: -245.246 where: short stacking energy: -103.072 Base-Backbone interact. energy: -0.713 local terms energy: -107.782638 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -29.948 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: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -359.223494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.223494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.223494 (E_RNA) where: Base-Base interactions energy: -246.253 where: short stacking energy: -113.556 Base-Backbone interact. energy: -0.100 local terms energy: -112.870273 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -340.048714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.048714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.048714 (E_RNA) where: Base-Base interactions energy: -226.176 where: short stacking energy: -109.469 Base-Backbone interact. energy: -0.191 local terms energy: -113.681336 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -28.967 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: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -322.858316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.858316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.858316 (E_RNA) where: Base-Base interactions energy: -216.759 where: short stacking energy: -91.750 Base-Backbone interact. energy: 1.207 local terms energy: -107.306326 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -255.222265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.222265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.222265 (E_RNA) where: Base-Base interactions energy: -165.786 where: short stacking energy: -73.901 Base-Backbone interact. energy: -0.529 local terms energy: -88.906940 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -17.044 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: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -198.818160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.818160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.818160 (E_RNA) where: Base-Base interactions energy: -123.884 where: short stacking energy: -56.972 Base-Backbone interact. energy: 0.700 local terms energy: -75.634143 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -12.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -126.657926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.657926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.657926 (E_RNA) where: Base-Base interactions energy: -42.809 where: short stacking energy: -42.809 Base-Backbone interact. energy: 1.429 local terms energy: -85.278196 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -7.977 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: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -99.016192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.016192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.016192 (E_RNA) where: Base-Base interactions energy: -38.409 where: short stacking energy: -18.807 Base-Backbone interact. energy: -0.417 local terms energy: -60.190598 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: 7.482 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: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -398.338612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.338612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.338612 (E_RNA) where: Base-Base interactions energy: -267.309 where: short stacking energy: -123.194 Base-Backbone interact. energy: -0.017 local terms energy: -131.012605 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -395.272333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.272333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.272333 (E_RNA) where: Base-Base interactions energy: -266.872 where: short stacking energy: -114.468 Base-Backbone interact. energy: -0.019 local terms energy: -128.381492 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -352.024032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.024032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.024032 (E_RNA) where: Base-Base interactions energy: -239.895 where: short stacking energy: -101.016 Base-Backbone interact. energy: -0.017 local terms energy: -112.112419 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -349.118314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.118314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.118314 (E_RNA) where: Base-Base interactions energy: -244.318 where: short stacking energy: -97.750 Base-Backbone interact. energy: -0.040 local terms energy: -104.759935 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -14.740 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: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -315.546760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.546760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.546760 (E_RNA) where: Base-Base interactions energy: -207.538 where: short stacking energy: -99.257 Base-Backbone interact. energy: -0.060 local terms energy: -107.948810 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -300.909611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.909611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.909611 (E_RNA) where: Base-Base interactions energy: -207.224 where: short stacking energy: -82.828 Base-Backbone interact. energy: -0.859 local terms energy: -92.826323 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -254.420539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.420539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.420539 (E_RNA) where: Base-Base interactions energy: -157.349 where: short stacking energy: -67.952 Base-Backbone interact. energy: -0.791 local terms energy: -96.280224 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -209.173661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.173661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.173661 (E_RNA) where: Base-Base interactions energy: -136.949 where: short stacking energy: -70.193 Base-Backbone interact. energy: 0.268 local terms energy: -72.492955 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -115.411968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.411968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.411968 (E_RNA) where: Base-Base interactions energy: -36.714 where: short stacking energy: -32.835 Base-Backbone interact. energy: -0.352 local terms energy: -78.346115 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -4.182 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: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -114.636451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.636451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.636451 (E_RNA) where: Base-Base interactions energy: -54.217 where: short stacking energy: -53.932 Base-Backbone interact. energy: -0.191 local terms energy: -60.228555 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -5.133 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -386.887286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.887286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.887286 (E_RNA) where: Base-Base interactions energy: -264.243 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.590 local terms energy: -122.054465 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -389.333761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.333761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.333761 (E_RNA) where: Base-Base interactions energy: -264.679 where: short stacking energy: -115.040 Base-Backbone interact. energy: -0.978 local terms energy: -123.677450 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -365.361542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.361542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.361542 (E_RNA) where: Base-Base interactions energy: -258.226 where: short stacking energy: -102.191 Base-Backbone interact. energy: -0.164 local terms energy: -106.972052 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -31.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -330.692497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.692497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.692497 (E_RNA) where: Base-Base interactions energy: -219.228 where: short stacking energy: -93.661 Base-Backbone interact. energy: -1.333 local terms energy: -110.131382 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -322.825753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.825753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.825753 (E_RNA) where: Base-Base interactions energy: -221.731 where: short stacking energy: -98.658 Base-Backbone interact. energy: 0.223 local terms energy: -101.317291 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -315.547552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.547552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.547552 (E_RNA) where: Base-Base interactions energy: -218.168 where: short stacking energy: -91.221 Base-Backbone interact. energy: -0.050 local terms energy: -97.329499 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -255.662506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.662506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.662506 (E_RNA) where: Base-Base interactions energy: -155.878 where: short stacking energy: -79.454 Base-Backbone interact. energy: -0.215 local terms energy: -99.570101 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -212.046753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.046753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.046753 (E_RNA) where: Base-Base interactions energy: -126.854 where: short stacking energy: -59.626 Base-Backbone interact. energy: -0.655 local terms energy: -84.538182 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -9.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -130.246909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.246909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.246909 (E_RNA) where: Base-Base interactions energy: -79.520 where: short stacking energy: -38.407 Base-Backbone interact. energy: -0.687 local terms energy: -50.039827 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -3.245 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -110.749505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.749505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.749505 (E_RNA) where: Base-Base interactions energy: -38.290 where: short stacking energy: -37.367 Base-Backbone interact. energy: 0.602 local terms energy: -73.061725 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -393.456197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.456197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.456197 (E_RNA) where: Base-Base interactions energy: -271.337 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.008 local terms energy: -122.111500 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -362.392289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.392289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.392289 (E_RNA) where: Base-Base interactions energy: -250.049 where: short stacking energy: -107.977 Base-Backbone interact. energy: -0.297 local terms energy: -112.046459 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -365.226895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.226895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.226895 (E_RNA) where: Base-Base interactions energy: -248.398 where: short stacking energy: -114.803 Base-Backbone interact. energy: -0.176 local terms energy: -116.653187 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -28.322 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: 251 Temperature: 1.050000 Total energy: -335.419717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.419717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.419717 (E_RNA) where: Base-Base interactions energy: -223.783 where: short stacking energy: -98.595 Base-Backbone interact. energy: -0.005 local terms energy: -111.631499 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -327.176665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.176665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.176665 (E_RNA) where: Base-Base interactions energy: -235.158 where: short stacking energy: -88.137 Base-Backbone interact. energy: -0.523 local terms energy: -91.496148 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -10.274 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: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -310.994126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.994126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.994126 (E_RNA) where: Base-Base interactions energy: -217.994 where: short stacking energy: -87.842 Base-Backbone interact. energy: -0.210 local terms energy: -92.790107 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -13.625 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: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -261.437314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.437314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.437314 (E_RNA) where: Base-Base interactions energy: -165.142 where: short stacking energy: -90.853 Base-Backbone interact. energy: -0.176 local terms energy: -96.118634 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -24.919 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: 251 Temperature: 1.250000 Total energy: -218.669612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.669612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.669612 (E_RNA) where: Base-Base interactions energy: -140.338 where: short stacking energy: -55.487 Base-Backbone interact. energy: -0.976 local terms energy: -77.355770 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -12.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -125.477531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.477531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.477531 (E_RNA) where: Base-Base interactions energy: -51.792 where: short stacking energy: -38.468 Base-Backbone interact. energy: -0.330 local terms energy: -73.356106 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -13.406 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: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -106.434020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.434020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.434020 (E_RNA) where: Base-Base interactions energy: -38.992 where: short stacking energy: -31.425 Base-Backbone interact. energy: -1.392 local terms energy: -66.049396 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: 2.777 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: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -360.809289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.809289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.809289 (E_RNA) where: Base-Base interactions energy: -248.012 where: short stacking energy: -103.353 Base-Backbone interact. energy: -0.471 local terms energy: -112.326438 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -380.156789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.156789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.156789 (E_RNA) where: Base-Base interactions energy: -256.799 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.037 local terms energy: -123.321329 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -16.645 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: 252 Temperature: 1.000000 Total energy: -380.363857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.363857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.363857 (E_RNA) where: Base-Base interactions energy: -259.008 where: short stacking energy: -114.906 Base-Backbone interact. energy: -0.965 local terms energy: -120.390357 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -17.551 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: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -339.935362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.935362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.935362 (E_RNA) where: Base-Base interactions energy: -232.001 where: short stacking energy: -101.174 Base-Backbone interact. energy: -0.239 local terms energy: -107.695253 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -16.105 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: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -335.262432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.262432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.262432 (E_RNA) where: Base-Base interactions energy: -235.382 where: short stacking energy: -96.826 Base-Backbone interact. energy: -0.260 local terms energy: -99.620462 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -24.577 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: 252 Temperature: 1.150000 Total energy: -311.909199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.909199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.909199 (E_RNA) where: Base-Base interactions energy: -206.910 where: short stacking energy: -91.311 Base-Backbone interact. energy: 0.437 local terms energy: -105.435751 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -21.824 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: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -243.061413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.061413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.061413 (E_RNA) where: Base-Base interactions energy: -160.384 where: short stacking energy: -72.706 Base-Backbone interact. energy: 0.795 local terms energy: -83.471725 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -248.795440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.795440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.795440 (E_RNA) where: Base-Base interactions energy: -166.239 where: short stacking energy: -69.828 Base-Backbone interact. energy: -1.388 local terms energy: -81.168105 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -114.218033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.218033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.218033 (E_RNA) where: Base-Base interactions energy: -38.552 where: short stacking energy: -30.797 Base-Backbone interact. energy: -0.748 local terms energy: -74.918251 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -98.729297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.729297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.729297 (E_RNA) where: Base-Base interactions energy: -30.433 where: short stacking energy: -28.718 Base-Backbone interact. energy: -0.534 local terms energy: -67.762756 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: 5.033 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: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -362.494120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.494120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.494120 (E_RNA) where: Base-Base interactions energy: -250.637 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.031 local terms energy: -111.826536 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -29.018 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: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -390.124783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.124783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.124783 (E_RNA) where: Base-Base interactions energy: -263.997 where: short stacking energy: -114.997 Base-Backbone interact. energy: 0.844 local terms energy: -126.972090 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -375.440636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.440636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.440636 (E_RNA) where: Base-Base interactions energy: -252.932 where: short stacking energy: -111.516 Base-Backbone interact. energy: -0.516 local terms energy: -121.993304 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -332.859009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.859009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.859009 (E_RNA) where: Base-Base interactions energy: -224.411 where: short stacking energy: -107.671 Base-Backbone interact. energy: -0.315 local terms energy: -108.133279 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -340.325784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.325784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.325784 (E_RNA) where: Base-Base interactions energy: -220.030 where: short stacking energy: -102.578 Base-Backbone interact. energy: -0.214 local terms energy: -120.082288 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -30.321 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: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -319.822751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.822751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.822751 (E_RNA) where: Base-Base interactions energy: -218.394 where: short stacking energy: -89.800 Base-Backbone interact. energy: -0.003 local terms energy: -101.425823 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -27.203 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: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -297.092640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.092640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.092640 (E_RNA) where: Base-Base interactions energy: -206.020 where: short stacking energy: -86.596 Base-Backbone interact. energy: -0.157 local terms energy: -90.914816 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -24.040 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -248.373069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.373069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.373069 (E_RNA) where: Base-Base interactions energy: -144.299 where: short stacking energy: -73.847 Base-Backbone interact. energy: -0.525 local terms energy: -103.548457 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -14.008 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: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -114.976604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.976604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.976604 (E_RNA) where: Base-Base interactions energy: -43.563 where: short stacking energy: -39.754 Base-Backbone interact. energy: -0.071 local terms energy: -71.342553 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -5.770 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: 253 Temperature: 1.350000 Total energy: -108.925857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.925857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.925857 (E_RNA) where: Base-Base interactions energy: -39.111 where: short stacking energy: -32.243 Base-Backbone interact. energy: -0.598 local terms energy: -69.217194 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -1.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -390.812981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.812981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.812981 (E_RNA) where: Base-Base interactions energy: -265.879 where: short stacking energy: -118.402 Base-Backbone interact. energy: -0.310 local terms energy: -124.623709 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -38.067 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -361.764702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.764702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.764702 (E_RNA) where: Base-Base interactions energy: -256.306 where: short stacking energy: -98.356 Base-Backbone interact. energy: -0.347 local terms energy: -105.112213 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -376.082483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.082483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.082483 (E_RNA) where: Base-Base interactions energy: -252.733 where: short stacking energy: -110.343 Base-Backbone interact. energy: -0.002 local terms energy: -123.347029 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -34.744 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: 254 Temperature: 1.050000 Total energy: -330.022660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.022660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.022660 (E_RNA) where: Base-Base interactions energy: -214.231 where: short stacking energy: -99.351 Base-Backbone interact. energy: -0.068 local terms energy: -115.723785 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -328.956829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.956829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.956829 (E_RNA) where: Base-Base interactions energy: -211.844 where: short stacking energy: -91.392 Base-Backbone interact. energy: -0.984 local terms energy: -116.129208 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -29.816 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -330.565716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.565716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.565716 (E_RNA) where: Base-Base interactions energy: -219.069 where: short stacking energy: -92.847 Base-Backbone interact. energy: -0.075 local terms energy: -111.421742 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -21.043 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: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -334.547624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.547624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.547624 (E_RNA) where: Base-Base interactions energy: -227.682 where: short stacking energy: -96.248 Base-Backbone interact. energy: -0.058 local terms energy: -106.807117 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -30.682 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: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -249.456440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.456440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.456440 (E_RNA) where: Base-Base interactions energy: -154.865 where: short stacking energy: -63.578 Base-Backbone interact. energy: -0.833 local terms energy: -93.758121 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -13.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -117.550181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.550181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.550181 (E_RNA) where: Base-Base interactions energy: -35.764 where: short stacking energy: -35.764 Base-Backbone interact. energy: -0.139 local terms energy: -81.646880 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: 0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -106.504101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.504101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.504101 (E_RNA) where: Base-Base interactions energy: -36.216 where: short stacking energy: -27.637 Base-Backbone interact. energy: -0.271 local terms energy: -70.017244 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -392.784639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.784639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.784639 (E_RNA) where: Base-Base interactions energy: -267.060 where: short stacking energy: -121.766 Base-Backbone interact. energy: -0.694 local terms energy: -125.030171 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -35.602 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: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -391.183958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.183958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.183958 (E_RNA) where: Base-Base interactions energy: -263.236 where: short stacking energy: -116.114 Base-Backbone interact. energy: -0.952 local terms energy: -126.995234 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -365.369624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.369624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.369624 (E_RNA) where: Base-Base interactions energy: -250.067 where: short stacking energy: -102.762 Base-Backbone interact. energy: -0.424 local terms energy: -114.878505 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -333.642218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.642218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.642218 (E_RNA) where: Base-Base interactions energy: -238.720 where: short stacking energy: -90.441 Base-Backbone interact. energy: -0.153 local terms energy: -94.769231 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -324.280333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.280333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.280333 (E_RNA) where: Base-Base interactions energy: -227.702 where: short stacking energy: -93.882 Base-Backbone interact. energy: -0.508 local terms energy: -96.070163 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -342.653463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.653463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.653463 (E_RNA) where: Base-Base interactions energy: -234.044 where: short stacking energy: -99.498 Base-Backbone interact. energy: -0.421 local terms energy: -108.188503 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -307.755330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.755330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.755330 (E_RNA) where: Base-Base interactions energy: -212.557 where: short stacking energy: -92.741 Base-Backbone interact. energy: -0.070 local terms energy: -95.129066 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -253.608035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.608035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.608035 (E_RNA) where: Base-Base interactions energy: -163.306 where: short stacking energy: -75.655 Base-Backbone interact. energy: -0.126 local terms energy: -90.176276 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -108.976397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.976397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.976397 (E_RNA) where: Base-Base interactions energy: -35.281 where: short stacking energy: -35.217 Base-Backbone interact. energy: -0.108 local terms energy: -73.587754 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -13.705 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: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -112.874979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.874979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.874979 (E_RNA) where: Base-Base interactions energy: -44.280 where: short stacking energy: -36.392 Base-Backbone interact. energy: -1.322 local terms energy: -67.273340 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -6.801 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: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -392.118596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.118596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.118596 (E_RNA) where: Base-Base interactions energy: -266.326 where: short stacking energy: -117.328 Base-Backbone interact. energy: -0.026 local terms energy: -125.766890 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -37.318 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: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -371.981435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.981435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.981435 (E_RNA) where: Base-Base interactions energy: -243.823 where: short stacking energy: -108.488 Base-Backbone interact. energy: -0.629 local terms energy: -127.530003 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -34.375 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: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -366.880840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.880840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.880840 (E_RNA) where: Base-Base interactions energy: -250.471 where: short stacking energy: -108.930 Base-Backbone interact. energy: -0.171 local terms energy: -116.238896 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -341.248238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.248238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.248238 (E_RNA) where: Base-Base interactions energy: -228.886 where: short stacking energy: -104.458 Base-Backbone interact. energy: -0.223 local terms energy: -112.139973 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -341.184131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.184131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.184131 (E_RNA) where: Base-Base interactions energy: -229.920 where: short stacking energy: -102.828 Base-Backbone interact. energy: -0.191 local terms energy: -111.072947 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -26.806 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: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -312.152515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.152515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.152515 (E_RNA) where: Base-Base interactions energy: -207.869 where: short stacking energy: -92.825 Base-Backbone interact. energy: -0.870 local terms energy: -103.413687 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -317.113268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.113268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.113268 (E_RNA) where: Base-Base interactions energy: -217.404 where: short stacking energy: -85.262 Base-Backbone interact. energy: -0.472 local terms energy: -99.236724 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -261.779745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.779745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.779745 (E_RNA) where: Base-Base interactions energy: -162.812 where: short stacking energy: -64.468 Base-Backbone interact. energy: -0.163 local terms energy: -98.804927 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -111.588379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.588379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.588379 (E_RNA) where: Base-Base interactions energy: -42.489 where: short stacking energy: -24.218 Base-Backbone interact. energy: -2.006 local terms energy: -67.092751 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: 7.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -106.116418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.116418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.116418 (E_RNA) where: Base-Base interactions energy: -30.473 where: short stacking energy: -30.148 Base-Backbone interact. energy: 0.772 local terms energy: -76.415825 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -2.381 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: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -379.977035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.977035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.977035 (E_RNA) where: Base-Base interactions energy: -256.940 where: short stacking energy: -107.861 Base-Backbone interact. energy: -0.062 local terms energy: -122.974450 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -30.519 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: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -384.129340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.129340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.129340 (E_RNA) where: Base-Base interactions energy: -264.058 where: short stacking energy: -120.516 Base-Backbone interact. energy: -0.141 local terms energy: -119.929894 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -17.575 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: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -352.688805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.688805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.688805 (E_RNA) where: Base-Base interactions energy: -242.101 where: short stacking energy: -100.196 Base-Backbone interact. energy: -0.721 local terms energy: -109.866753 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -345.128538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.128538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.128538 (E_RNA) where: Base-Base interactions energy: -238.447 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.763 local terms energy: -105.918175 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -379.620807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.620807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.620807 (E_RNA) where: Base-Base interactions energy: -268.268 where: short stacking energy: -119.603 Base-Backbone interact. energy: -0.004 local terms energy: -111.349096 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -35.147 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: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -307.118665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.118665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.118665 (E_RNA) where: Base-Base interactions energy: -208.353 where: short stacking energy: -81.483 Base-Backbone interact. energy: -0.902 local terms energy: -97.863087 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -307.040496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.040496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.040496 (E_RNA) where: Base-Base interactions energy: -194.751 where: short stacking energy: -88.022 Base-Backbone interact. energy: -0.268 local terms energy: -112.021057 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -29.089 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: 257 Temperature: 1.250000 Total energy: -216.576702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.576702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.576702 (E_RNA) where: Base-Base interactions energy: -139.922 where: short stacking energy: -70.107 Base-Backbone interact. energy: -0.670 local terms energy: -75.984358 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -12.807 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: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -114.721800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.721800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.721800 (E_RNA) where: Base-Base interactions energy: -36.826 where: short stacking energy: -33.862 Base-Backbone interact. energy: -0.279 local terms energy: -77.617397 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: 0.352 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: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -113.302099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.302099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.302099 (E_RNA) where: Base-Base interactions energy: -44.116 where: short stacking energy: -37.548 Base-Backbone interact. energy: -0.119 local terms energy: -69.067366 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -9.196 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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -390.306084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.306084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.306084 (E_RNA) where: Base-Base interactions energy: -262.855 where: short stacking energy: -111.904 Base-Backbone interact. energy: -0.444 local terms energy: -127.006921 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -19.066 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: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -374.392525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.392525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.392525 (E_RNA) where: Base-Base interactions energy: -256.539 where: short stacking energy: -120.982 Base-Backbone interact. energy: -0.009 local terms energy: -117.844850 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -353.928870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.928870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.928870 (E_RNA) where: Base-Base interactions energy: -241.931 where: short stacking energy: -96.563 Base-Backbone interact. energy: -0.236 local terms energy: -111.762023 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -347.592223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.592223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.592223 (E_RNA) where: Base-Base interactions energy: -243.174 where: short stacking energy: -98.376 Base-Backbone interact. energy: -0.048 local terms energy: -104.370408 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -21.230 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: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -368.013570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.013570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.013570 (E_RNA) where: Base-Base interactions energy: -250.128 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.002 local terms energy: -117.883416 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -17.657 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: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -284.017564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.017564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.017564 (E_RNA) where: Base-Base interactions energy: -178.778 where: short stacking energy: -85.546 Base-Backbone interact. energy: -0.255 local terms energy: -104.984109 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -355.708066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.708066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.708066 (E_RNA) where: Base-Base interactions energy: -246.058 where: short stacking energy: -109.240 Base-Backbone interact. energy: -0.004 local terms energy: -109.646649 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -238.802612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.802612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.802612 (E_RNA) where: Base-Base interactions energy: -140.707 where: short stacking energy: -68.203 Base-Backbone interact. energy: -0.512 local terms energy: -97.583227 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -117.669148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.669148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.669148 (E_RNA) where: Base-Base interactions energy: -50.407 where: short stacking energy: -49.964 Base-Backbone interact. energy: -0.153 local terms energy: -67.108556 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -1.426 tors. eta vs tors. theta energy: -9.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -111.652666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.652666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.652666 (E_RNA) where: Base-Base interactions energy: -35.569 where: short stacking energy: -35.569 Base-Backbone interact. energy: -0.086 local terms energy: -75.997168 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -391.073891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.073891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.073891 (E_RNA) where: Base-Base interactions energy: -269.139 where: short stacking energy: -121.361 Base-Backbone interact. energy: -0.002 local terms energy: -121.932793 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -376.880018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.880018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.880018 (E_RNA) where: Base-Base interactions energy: -253.653 where: short stacking energy: -117.111 Base-Backbone interact. energy: 0.394 local terms energy: -123.620602 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -345.323477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.323477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.323477 (E_RNA) where: Base-Base interactions energy: -237.251 where: short stacking energy: -93.402 Base-Backbone interact. energy: -0.127 local terms energy: -107.945436 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -363.632995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.632995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.632995 (E_RNA) where: Base-Base interactions energy: -242.167 where: short stacking energy: -106.893 Base-Backbone interact. energy: -0.060 local terms energy: -121.405458 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -33.178 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: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -337.766475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.766475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.766475 (E_RNA) where: Base-Base interactions energy: -231.056 where: short stacking energy: -94.421 Base-Backbone interact. energy: -0.508 local terms energy: -106.202667 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -29.532 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -357.776542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.776542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.776542 (E_RNA) where: Base-Base interactions energy: -245.998 where: short stacking energy: -109.050 Base-Backbone interact. energy: -0.001 local terms energy: -111.778115 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -287.539760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.539760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.539760 (E_RNA) where: Base-Base interactions energy: -189.737 where: short stacking energy: -76.278 Base-Backbone interact. energy: -0.170 local terms energy: -97.632257 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -240.373646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.373646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.373646 (E_RNA) where: Base-Base interactions energy: -151.072 where: short stacking energy: -71.217 Base-Backbone interact. energy: -0.823 local terms energy: -88.478816 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -117.517163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.517163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.517163 (E_RNA) where: Base-Base interactions energy: -33.187 where: short stacking energy: -33.856 Base-Backbone interact. energy: 0.226 local terms energy: -84.555695 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -5.698 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: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -130.921393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.921393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.921393 (E_RNA) where: Base-Base interactions energy: -62.106 where: short stacking energy: -49.621 Base-Backbone interact. energy: -0.696 local terms energy: -68.119576 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -9.893 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -10.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -385.163152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.163152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.163152 (E_RNA) where: Base-Base interactions energy: -260.545 where: short stacking energy: -117.468 Base-Backbone interact. energy: -0.001 local terms energy: -124.616545 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -392.669315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.669315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.669315 (E_RNA) where: Base-Base interactions energy: -275.255 where: short stacking energy: -122.684 Base-Backbone interact. energy: -0.518 local terms energy: -116.896202 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -346.075267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.075267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.075267 (E_RNA) where: Base-Base interactions energy: -237.436 where: short stacking energy: -99.060 Base-Backbone interact. energy: -0.868 local terms energy: -107.771037 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -26.409 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: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -373.892344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.892344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.892344 (E_RNA) where: Base-Base interactions energy: -262.437 where: short stacking energy: -117.393 Base-Backbone interact. energy: -0.620 local terms energy: -110.835634 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -370.202386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.202386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.202386 (E_RNA) where: Base-Base interactions energy: -249.914 where: short stacking energy: -110.998 Base-Backbone interact. energy: -2.652 local terms energy: -117.636762 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -13.392 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: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -320.901387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.901387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.901387 (E_RNA) where: Base-Base interactions energy: -216.452 where: short stacking energy: -91.615 Base-Backbone interact. energy: -0.631 local terms energy: -103.819077 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -271.708968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.708968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.708968 (E_RNA) where: Base-Base interactions energy: -178.506 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.280 local terms energy: -92.923164 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -16.367 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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -215.696478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.696478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.696478 (E_RNA) where: Base-Base interactions energy: -142.446 where: short stacking energy: -66.713 Base-Backbone interact. energy: -0.890 local terms energy: -72.359540 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -6.696 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: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -122.216808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.216808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.216808 (E_RNA) where: Base-Base interactions energy: -40.231 where: short stacking energy: -18.828 Base-Backbone interact. energy: -0.269 local terms energy: -81.716912 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -101.045154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.045154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.045154 (E_RNA) where: Base-Base interactions energy: -39.104 where: short stacking energy: -32.452 Base-Backbone interact. energy: 1.122 local terms energy: -63.063552 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -6.752 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: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -384.125927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.125927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.125927 (E_RNA) where: Base-Base interactions energy: -258.772 where: short stacking energy: -110.964 Base-Backbone interact. energy: -0.639 local terms energy: -124.714972 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -32.913 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: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -382.171585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.171585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.171585 (E_RNA) where: Base-Base interactions energy: -256.984 where: short stacking energy: -120.895 Base-Backbone interact. energy: -0.008 local terms energy: -125.180002 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -346.632961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.632961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.632961 (E_RNA) where: Base-Base interactions energy: -239.055 where: short stacking energy: -109.146 Base-Backbone interact. energy: 0.385 local terms energy: -107.963448 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -365.647026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.647026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.647026 (E_RNA) where: Base-Base interactions energy: -244.992 where: short stacking energy: -103.931 Base-Backbone interact. energy: -0.292 local terms energy: -120.362569 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -353.378287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.378287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.378287 (E_RNA) where: Base-Base interactions energy: -251.167 where: short stacking energy: -105.998 Base-Backbone interact. energy: -0.168 local terms energy: -102.042835 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -10.934 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -31.356 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -315.679338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.679338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.679338 (E_RNA) where: Base-Base interactions energy: -216.842 where: short stacking energy: -90.158 Base-Backbone interact. energy: -1.048 local terms energy: -97.789231 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -23.892 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: 261 Temperature: 1.200000 Total energy: -297.439396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.439396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.439396 (E_RNA) where: Base-Base interactions energy: -197.638 where: short stacking energy: -66.109 Base-Backbone interact. energy: 0.364 local terms energy: -100.166016 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -216.181497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.181497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.181497 (E_RNA) where: Base-Base interactions energy: -142.978 where: short stacking energy: -66.651 Base-Backbone interact. energy: 0.476 local terms energy: -73.679026 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -8.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -104.197271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.197271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.197271 (E_RNA) where: Base-Base interactions energy: -36.860 where: short stacking energy: -29.759 Base-Backbone interact. energy: 0.012 local terms energy: -67.349284 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -98.328719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.328719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.328719 (E_RNA) where: Base-Base interactions energy: -41.197 where: short stacking energy: -36.556 Base-Backbone interact. energy: 1.586 local terms energy: -58.717796 where: bonds (distance) C4'-P energy: -10.730 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: 2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -381.799205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.799205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.799205 (E_RNA) where: Base-Base interactions energy: -260.719 where: short stacking energy: -113.211 Base-Backbone interact. energy: -0.004 local terms energy: -121.076389 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -35.393 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: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -386.407072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.407072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.407072 (E_RNA) where: Base-Base interactions energy: -269.291 where: short stacking energy: -120.868 Base-Backbone interact. energy: -0.179 local terms energy: -116.936792 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -372.957243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.957243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.957243 (E_RNA) where: Base-Base interactions energy: -257.703 where: short stacking energy: -111.636 Base-Backbone interact. energy: -1.175 local terms energy: -114.079512 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -18.372 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: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -340.266511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.266511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.266511 (E_RNA) where: Base-Base interactions energy: -236.468 where: short stacking energy: -99.742 Base-Backbone interact. energy: -0.120 local terms energy: -103.679220 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -354.349020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.349020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.349020 (E_RNA) where: Base-Base interactions energy: -247.107 where: short stacking energy: -106.077 Base-Backbone interact. energy: -0.005 local terms energy: -107.236300 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -326.049460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.049460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.049460 (E_RNA) where: Base-Base interactions energy: -217.297 where: short stacking energy: -95.173 Base-Backbone interact. energy: -2.284 local terms energy: -106.468226 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -19.231 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: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -305.771371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.771371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.771371 (E_RNA) where: Base-Base interactions energy: -211.179 where: short stacking energy: -93.103 Base-Backbone interact. energy: -0.133 local terms energy: -94.459930 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -22.796 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: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -247.754131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.754131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.754131 (E_RNA) where: Base-Base interactions energy: -161.885 where: short stacking energy: -69.066 Base-Backbone interact. energy: 0.340 local terms energy: -86.208931 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -105.680466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.680466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.680466 (E_RNA) where: Base-Base interactions energy: -48.023 where: short stacking energy: -32.726 Base-Backbone interact. energy: 1.076 local terms energy: -58.733556 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: 3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -131.092001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.092001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.092001 (E_RNA) where: Base-Base interactions energy: -42.665 where: short stacking energy: -34.108 Base-Backbone interact. energy: -0.119 local terms energy: -88.307807 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -379.271376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.271376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.271376 (E_RNA) where: Base-Base interactions energy: -262.805 where: short stacking energy: -109.671 Base-Backbone interact. energy: -1.021 local terms energy: -115.445798 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -28.478 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: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -381.182779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.182779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.182779 (E_RNA) where: Base-Base interactions energy: -263.573 where: short stacking energy: -116.198 Base-Backbone interact. energy: -0.059 local terms energy: -117.550753 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -386.119260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.119260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.119260 (E_RNA) where: Base-Base interactions energy: -268.670 where: short stacking energy: -114.653 Base-Backbone interact. energy: -0.323 local terms energy: -117.126622 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -367.569904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.569904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.569904 (E_RNA) where: Base-Base interactions energy: -248.553 where: short stacking energy: -112.780 Base-Backbone interact. energy: -0.863 local terms energy: -118.153035 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -351.345807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.345807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.345807 (E_RNA) where: Base-Base interactions energy: -234.518 where: short stacking energy: -88.033 Base-Backbone interact. energy: 1.598 local terms energy: -118.426065 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -304.077803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.077803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.077803 (E_RNA) where: Base-Base interactions energy: -208.849 where: short stacking energy: -91.361 Base-Backbone interact. energy: -0.497 local terms energy: -94.732470 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -14.393 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -312.512984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.512984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.512984 (E_RNA) where: Base-Base interactions energy: -211.994 where: short stacking energy: -86.656 Base-Backbone interact. energy: 0.348 local terms energy: -100.867057 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -16.351 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: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -282.909245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.909245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.909245 (E_RNA) where: Base-Base interactions energy: -196.515 where: short stacking energy: -84.511 Base-Backbone interact. energy: 2.391 local terms energy: -88.785294 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -26.256 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: 263 Temperature: 1.300000 Total energy: -106.020835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.020835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.020835 (E_RNA) where: Base-Base interactions energy: -36.035 where: short stacking energy: -27.544 Base-Backbone interact. energy: -1.506 local terms energy: -68.479945 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: 0.389 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: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -108.835663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.835663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.835663 (E_RNA) where: Base-Base interactions energy: -33.780 where: short stacking energy: -27.612 Base-Backbone interact. energy: -0.439 local terms energy: -74.616554 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: 2.343 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: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -388.816129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.816129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.816129 (E_RNA) where: Base-Base interactions energy: -268.009 where: short stacking energy: -112.241 Base-Backbone interact. energy: -0.140 local terms energy: -120.666964 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -375.128976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.128976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.128976 (E_RNA) where: Base-Base interactions energy: -257.176 where: short stacking energy: -120.692 Base-Backbone interact. energy: -0.130 local terms energy: -117.823456 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -16.120 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: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -378.948573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.948573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.948573 (E_RNA) where: Base-Base interactions energy: -253.144 where: short stacking energy: -117.635 Base-Backbone interact. energy: -0.537 local terms energy: -125.267418 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -36.456 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: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -370.631757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.631757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.631757 (E_RNA) where: Base-Base interactions energy: -246.113 where: short stacking energy: -118.749 Base-Backbone interact. energy: -0.045 local terms energy: -124.474042 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -17.914 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: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -347.913882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.913882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.913882 (E_RNA) where: Base-Base interactions energy: -232.971 where: short stacking energy: -98.083 Base-Backbone interact. energy: -0.842 local terms energy: -114.100348 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -31.379 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: 264 Temperature: 1.150000 Total energy: -320.861207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.861207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.861207 (E_RNA) where: Base-Base interactions energy: -219.039 where: short stacking energy: -86.783 Base-Backbone interact. energy: -0.752 local terms energy: -101.069784 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -13.978 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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -309.003451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.003451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.003451 (E_RNA) where: Base-Base interactions energy: -207.593 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.198 local terms energy: -101.211676 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -306.286899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.286899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.286899 (E_RNA) where: Base-Base interactions energy: -202.433 where: short stacking energy: -80.864 Base-Backbone interact. energy: -0.143 local terms energy: -103.711799 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -119.807445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.807445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.807445 (E_RNA) where: Base-Base interactions energy: -48.004 where: short stacking energy: -41.622 Base-Backbone interact. energy: 0.445 local terms energy: -72.247865 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -104.623764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.623764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.623764 (E_RNA) where: Base-Base interactions energy: -36.754 where: short stacking energy: -31.762 Base-Backbone interact. energy: -0.075 local terms energy: -67.794943 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -7.668 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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -387.122140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.122140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.122140 (E_RNA) where: Base-Base interactions energy: -260.520 where: short stacking energy: -110.665 Base-Backbone interact. energy: 0.932 local terms energy: -127.534694 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -383.452617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.452617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.452617 (E_RNA) where: Base-Base interactions energy: -257.702 where: short stacking energy: -119.441 Base-Backbone interact. energy: -0.000 local terms energy: -125.750398 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -15.933 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: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -379.213648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.213648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.213648 (E_RNA) where: Base-Base interactions energy: -252.681 where: short stacking energy: -110.957 Base-Backbone interact. energy: -0.649 local terms energy: -125.884253 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -21.481 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: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -340.083298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.083298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.083298 (E_RNA) where: Base-Base interactions energy: -226.389 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.217 local terms energy: -113.476812 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -363.972673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.972673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.972673 (E_RNA) where: Base-Base interactions energy: -240.643 where: short stacking energy: -100.231 Base-Backbone interact. energy: -0.717 local terms energy: -122.612990 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -324.918149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.918149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.918149 (E_RNA) where: Base-Base interactions energy: -229.834 where: short stacking energy: -93.758 Base-Backbone interact. energy: -0.106 local terms energy: -94.977781 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -319.370579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.370579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.370579 (E_RNA) where: Base-Base interactions energy: -212.415 where: short stacking energy: -94.359 Base-Backbone interact. energy: -0.025 local terms energy: -106.930332 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -15.566 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: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -295.117876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.117876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.117876 (E_RNA) where: Base-Base interactions energy: -209.163 where: short stacking energy: -76.452 Base-Backbone interact. energy: 0.634 local terms energy: -86.588515 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -119.060152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.060152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.060152 (E_RNA) where: Base-Base interactions energy: -58.675 where: short stacking energy: -36.654 Base-Backbone interact. energy: -0.306 local terms energy: -60.078537 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -105.933081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.933081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.933081 (E_RNA) where: Base-Base interactions energy: -44.006 where: short stacking energy: -27.301 Base-Backbone interact. energy: -0.649 local terms energy: -61.278749 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: 6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -393.325825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.325825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.325825 (E_RNA) where: Base-Base interactions energy: -262.907 where: short stacking energy: -127.645 Base-Backbone interact. energy: -0.001 local terms energy: -130.417284 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -386.947148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.947148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.947148 (E_RNA) where: Base-Base interactions energy: -257.582 where: short stacking energy: -112.970 Base-Backbone interact. energy: -0.494 local terms energy: -128.871349 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -385.599501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.599501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.599501 (E_RNA) where: Base-Base interactions energy: -256.594 where: short stacking energy: -112.640 Base-Backbone interact. energy: -0.017 local terms energy: -128.988139 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -336.101645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.101645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.101645 (E_RNA) where: Base-Base interactions energy: -224.661 where: short stacking energy: -103.114 Base-Backbone interact. energy: -0.265 local terms energy: -111.175607 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -28.402 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: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -376.478090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.478090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.478090 (E_RNA) where: Base-Base interactions energy: -255.130 where: short stacking energy: -120.252 Base-Backbone interact. energy: -0.506 local terms energy: -120.841785 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -37.012 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: 266 Temperature: 1.150000 Total energy: -314.491375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.491375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.491375 (E_RNA) where: Base-Base interactions energy: -212.847 where: short stacking energy: -87.808 Base-Backbone interact. energy: -0.306 local terms energy: -101.337883 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -23.880 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: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -311.160000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.160000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.160000 (E_RNA) where: Base-Base interactions energy: -204.935 where: short stacking energy: -75.370 Base-Backbone interact. energy: -0.068 local terms energy: -106.156362 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -295.112219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.112219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.112219 (E_RNA) where: Base-Base interactions energy: -198.249 where: short stacking energy: -83.517 Base-Backbone interact. energy: -0.222 local terms energy: -96.641400 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -111.358526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.358526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.358526 (E_RNA) where: Base-Base interactions energy: -43.298 where: short stacking energy: -43.298 Base-Backbone interact. energy: -0.133 local terms energy: -67.927736 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -119.180233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.180233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.180233 (E_RNA) where: Base-Base interactions energy: -45.890 where: short stacking energy: -40.737 Base-Backbone interact. energy: -0.185 local terms energy: -73.105181 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -2.941 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: 267 Temperature: 0.900000 Total energy: -394.117131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.117131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.117131 (E_RNA) where: Base-Base interactions energy: -270.331 where: short stacking energy: -117.867 Base-Backbone interact. energy: -1.682 local terms energy: -122.104649 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -389.826574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.826574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.826574 (E_RNA) where: Base-Base interactions energy: -268.308 where: short stacking energy: -114.678 Base-Backbone interact. energy: -0.011 local terms energy: -121.507597 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -13.656 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: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -362.016946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.016946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.016946 (E_RNA) where: Base-Base interactions energy: -251.041 where: short stacking energy: -103.237 Base-Backbone interact. energy: -0.122 local terms energy: -110.853958 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -345.826451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.826451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.826451 (E_RNA) where: Base-Base interactions energy: -239.961 where: short stacking energy: -97.425 Base-Backbone interact. energy: -0.068 local terms energy: -105.797156 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -30.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -361.441630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.441630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.441630 (E_RNA) where: Base-Base interactions energy: -239.561 where: short stacking energy: -108.173 Base-Backbone interact. energy: 1.099 local terms energy: -122.979210 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -35.621 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: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -322.567791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.567791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.567791 (E_RNA) where: Base-Base interactions energy: -231.767 where: short stacking energy: -90.538 Base-Backbone interact. energy: -0.188 local terms energy: -90.612569 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -326.296784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.296784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.296784 (E_RNA) where: Base-Base interactions energy: -219.294 where: short stacking energy: -86.919 Base-Backbone interact. energy: 0.860 local terms energy: -107.862388 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -26.560 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: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -308.040475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.040475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.040475 (E_RNA) where: Base-Base interactions energy: -209.762 where: short stacking energy: -84.769 Base-Backbone interact. energy: -1.102 local terms energy: -97.176745 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -25.353 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: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -119.596139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.596139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.596139 (E_RNA) where: Base-Base interactions energy: -42.090 where: short stacking energy: -40.170 Base-Backbone interact. energy: -0.288 local terms energy: -77.218085 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -117.839731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.839731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.839731 (E_RNA) where: Base-Base interactions energy: -37.194 where: short stacking energy: -34.208 Base-Backbone interact. energy: -0.143 local terms energy: -80.502971 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -390.715952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.715952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.715952 (E_RNA) where: Base-Base interactions energy: -266.475 where: short stacking energy: -115.817 Base-Backbone interact. energy: -0.507 local terms energy: -123.733440 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -388.587774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.587774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.587774 (E_RNA) where: Base-Base interactions energy: -257.469 where: short stacking energy: -123.363 Base-Backbone interact. energy: -0.001 local terms energy: -131.117718 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -37.907 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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -353.128011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.128011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.128011 (E_RNA) where: Base-Base interactions energy: -241.198 where: short stacking energy: -99.571 Base-Backbone interact. energy: -0.156 local terms energy: -111.774876 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -369.941011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.941011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.941011 (E_RNA) where: Base-Base interactions energy: -250.069 where: short stacking energy: -111.616 Base-Backbone interact. energy: -0.153 local terms energy: -119.719084 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -360.474222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.474222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.474222 (E_RNA) where: Base-Base interactions energy: -248.405 where: short stacking energy: -116.577 Base-Backbone interact. energy: -0.076 local terms energy: -111.992909 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -317.359767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.359767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.359767 (E_RNA) where: Base-Base interactions energy: -206.234 where: short stacking energy: -84.653 Base-Backbone interact. energy: -0.065 local terms energy: -111.060789 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -13.756 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: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -317.151988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.151988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.151988 (E_RNA) where: Base-Base interactions energy: -214.584 where: short stacking energy: -80.746 Base-Backbone interact. energy: -0.658 local terms energy: -101.909942 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -289.089661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.089661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.089661 (E_RNA) where: Base-Base interactions energy: -186.247 where: short stacking energy: -70.592 Base-Backbone interact. energy: -0.324 local terms energy: -102.518215 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -121.557718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.557718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.557718 (E_RNA) where: Base-Base interactions energy: -44.943 where: short stacking energy: -33.280 Base-Backbone interact. energy: -0.339 local terms energy: -76.276175 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: 2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -104.871828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.871828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.871828 (E_RNA) where: Base-Base interactions energy: -27.904 where: short stacking energy: -27.904 Base-Backbone interact. energy: -0.530 local terms energy: -76.437890 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -15.242 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: 269 Temperature: 0.900000 Total energy: -387.975985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.975985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.975985 (E_RNA) where: Base-Base interactions energy: -270.600 where: short stacking energy: -116.824 Base-Backbone interact. energy: -0.052 local terms energy: -117.323593 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -34.149 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -388.500384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.500384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.500384 (E_RNA) where: Base-Base interactions energy: -257.350 where: short stacking energy: -110.704 Base-Backbone interact. energy: -1.367 local terms energy: -129.783444 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -37.591 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: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -341.477597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.477597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.477597 (E_RNA) where: Base-Base interactions energy: -232.003 where: short stacking energy: -86.349 Base-Backbone interact. energy: -0.616 local terms energy: -108.859096 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -367.183117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.183117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.183117 (E_RNA) where: Base-Base interactions energy: -249.743 where: short stacking energy: -101.252 Base-Backbone interact. energy: -0.598 local terms energy: -116.842867 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -34.272 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -366.976074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.976074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.976074 (E_RNA) where: Base-Base interactions energy: -250.652 where: short stacking energy: -108.252 Base-Backbone interact. energy: -1.084 local terms energy: -115.240316 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -19.225 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: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -339.102313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.102313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.102313 (E_RNA) where: Base-Base interactions energy: -234.354 where: short stacking energy: -105.402 Base-Backbone interact. energy: -0.659 local terms energy: -104.089491 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -26.168 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -317.706271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.706271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.706271 (E_RNA) where: Base-Base interactions energy: -220.502 where: short stacking energy: -94.456 Base-Backbone interact. energy: -0.234 local terms energy: -96.970220 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -296.029082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.029082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.029082 (E_RNA) where: Base-Base interactions energy: -197.933 where: short stacking energy: -88.862 Base-Backbone interact. energy: -0.074 local terms energy: -98.021571 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -28.413 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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -112.205548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.205548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.205548 (E_RNA) where: Base-Base interactions energy: -47.643 where: short stacking energy: -34.092 Base-Backbone interact. energy: -0.245 local terms energy: -64.317245 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -2.681 tors. eta vs tors. theta energy: 1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -110.759467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.759467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.759467 (E_RNA) where: Base-Base interactions energy: -37.241 where: short stacking energy: -35.497 Base-Backbone interact. energy: -0.144 local terms energy: -73.374463 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -8.035 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: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -387.346426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.346426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.346426 (E_RNA) where: Base-Base interactions energy: -265.306 where: short stacking energy: -113.540 Base-Backbone interact. energy: -0.297 local terms energy: -121.744164 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -17.157 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: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -378.611035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.611035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.611035 (E_RNA) where: Base-Base interactions energy: -257.276 where: short stacking energy: -114.600 Base-Backbone interact. energy: -0.020 local terms energy: -121.315301 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -16.830 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: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -379.189183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.189183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.189183 (E_RNA) where: Base-Base interactions energy: -255.626 where: short stacking energy: -117.085 Base-Backbone interact. energy: -0.281 local terms energy: -123.282649 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -15.424 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: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -349.218000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.218000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.218000 (E_RNA) where: Base-Base interactions energy: -233.225 where: short stacking energy: -108.932 Base-Backbone interact. energy: -0.047 local terms energy: -115.945368 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -16.378 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: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -368.586176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.586176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.586176 (E_RNA) where: Base-Base interactions energy: -243.366 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.036 local terms energy: -125.184056 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -329.844013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.844013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.844013 (E_RNA) where: Base-Base interactions energy: -233.357 where: short stacking energy: -93.332 Base-Backbone interact. energy: -0.090 local terms energy: -96.396557 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -320.580359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.580359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.580359 (E_RNA) where: Base-Base interactions energy: -219.907 where: short stacking energy: -89.736 Base-Backbone interact. energy: -0.677 local terms energy: -99.997071 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -312.372913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.372913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.372913 (E_RNA) where: Base-Base interactions energy: -214.312 where: short stacking energy: -85.074 Base-Backbone interact. energy: -0.802 local terms energy: -97.258481 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -124.914446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.914446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.914446 (E_RNA) where: Base-Base interactions energy: -48.253 where: short stacking energy: -43.446 Base-Backbone interact. energy: -0.216 local terms energy: -76.445738 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -107.507628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.507628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.507628 (E_RNA) where: Base-Base interactions energy: -38.380 where: short stacking energy: -33.889 Base-Backbone interact. energy: -0.438 local terms energy: -68.690170 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: 1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -387.748349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.748349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.748349 (E_RNA) where: Base-Base interactions energy: -263.215 where: short stacking energy: -118.150 Base-Backbone interact. energy: -0.568 local terms energy: -123.964853 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -33.858 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: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -395.611113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.611113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.611113 (E_RNA) where: Base-Base interactions energy: -263.121 where: short stacking energy: -115.531 Base-Backbone interact. energy: -0.057 local terms energy: -132.433559 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -376.989311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.989311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.989311 (E_RNA) where: Base-Base interactions energy: -253.835 where: short stacking energy: -107.219 Base-Backbone interact. energy: -0.737 local terms energy: -122.417841 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -16.330 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: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -375.250582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.250582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.250582 (E_RNA) where: Base-Base interactions energy: -253.724 where: short stacking energy: -115.421 Base-Backbone interact. energy: -0.325 local terms energy: -121.202133 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -34.504 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: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -336.009385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.009385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.009385 (E_RNA) where: Base-Base interactions energy: -225.114 where: short stacking energy: -98.077 Base-Backbone interact. energy: -0.264 local terms energy: -110.631292 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -313.814329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.814329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.814329 (E_RNA) where: Base-Base interactions energy: -224.038 where: short stacking energy: -94.969 Base-Backbone interact. energy: -0.522 local terms energy: -89.254829 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -10.489 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: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -294.039208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.039208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.039208 (E_RNA) where: Base-Base interactions energy: -203.742 where: short stacking energy: -81.135 Base-Backbone interact. energy: -0.926 local terms energy: -89.371653 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -311.171752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.171752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.171752 (E_RNA) where: Base-Base interactions energy: -213.150 where: short stacking energy: -84.956 Base-Backbone interact. energy: -0.464 local terms energy: -97.557529 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -24.249 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: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -119.162981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.162981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.162981 (E_RNA) where: Base-Base interactions energy: -47.485 where: short stacking energy: -47.485 Base-Backbone interact. energy: -0.152 local terms energy: -71.525490 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -116.284262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.284262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.284262 (E_RNA) where: Base-Base interactions energy: -48.518 where: short stacking energy: -36.791 Base-Backbone interact. energy: -0.180 local terms energy: -67.586775 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -6.515 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: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -396.917872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.917872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.917872 (E_RNA) where: Base-Base interactions energy: -270.425 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.026 local terms energy: -126.466257 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -38.595 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: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -390.137830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.137830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.137830 (E_RNA) where: Base-Base interactions energy: -267.302 where: short stacking energy: -120.986 Base-Backbone interact. energy: -0.312 local terms energy: -122.523828 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -378.163508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.163508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.163508 (E_RNA) where: Base-Base interactions energy: -253.510 where: short stacking energy: -117.202 Base-Backbone interact. energy: -0.041 local terms energy: -124.612354 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -21.081 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: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -376.887163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.887163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.887163 (E_RNA) where: Base-Base interactions energy: -252.305 where: short stacking energy: -111.491 Base-Backbone interact. energy: -0.399 local terms energy: -124.183342 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -34.073 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: 272 Temperature: 1.100000 Total energy: -344.300218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.300218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.300218 (E_RNA) where: Base-Base interactions energy: -235.180 where: short stacking energy: -96.602 Base-Backbone interact. energy: -0.093 local terms energy: -109.027222 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -331.055334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.055334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.055334 (E_RNA) where: Base-Base interactions energy: -223.802 where: short stacking energy: -101.761 Base-Backbone interact. energy: -0.131 local terms energy: -107.122358 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -27.675 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: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -323.256528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.256528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.256528 (E_RNA) where: Base-Base interactions energy: -219.024 where: short stacking energy: -78.579 Base-Backbone interact. energy: -0.381 local terms energy: -103.851565 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -27.646 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: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -286.471049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.471049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.471049 (E_RNA) where: Base-Base interactions energy: -187.684 where: short stacking energy: -76.397 Base-Backbone interact. energy: -0.592 local terms energy: -98.195111 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -134.413647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.413647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.413647 (E_RNA) where: Base-Base interactions energy: -52.566 where: short stacking energy: -38.697 Base-Backbone interact. energy: -0.254 local terms energy: -81.594213 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -6.364 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: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -104.768966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.768966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.768966 (E_RNA) where: Base-Base interactions energy: -26.982 where: short stacking energy: -26.633 Base-Backbone interact. energy: -1.089 local terms energy: -76.698814 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: 1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -395.329128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.329128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.329128 (E_RNA) where: Base-Base interactions energy: -264.998 where: short stacking energy: -121.622 Base-Backbone interact. energy: -0.161 local terms energy: -130.170458 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -385.219523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.219523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.219523 (E_RNA) where: Base-Base interactions energy: -264.265 where: short stacking energy: -118.370 Base-Backbone interact. energy: -0.285 local terms energy: -120.670011 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -39.462 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: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -376.780346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.780346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.780346 (E_RNA) where: Base-Base interactions energy: -260.927 where: short stacking energy: -119.429 Base-Backbone interact. energy: -0.460 local terms energy: -115.393703 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -373.231693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.231693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.231693 (E_RNA) where: Base-Base interactions energy: -255.706 where: short stacking energy: -117.239 Base-Backbone interact. energy: -0.005 local terms energy: -117.521078 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -327.115738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.115738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.115738 (E_RNA) where: Base-Base interactions energy: -231.116 where: short stacking energy: -81.597 Base-Backbone interact. energy: 0.178 local terms energy: -96.178043 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -346.960813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.960813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.960813 (E_RNA) where: Base-Base interactions energy: -245.959 where: short stacking energy: -100.050 Base-Backbone interact. energy: -0.117 local terms energy: -100.884625 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -301.856075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.856075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.856075 (E_RNA) where: Base-Base interactions energy: -207.646 where: short stacking energy: -85.821 Base-Backbone interact. energy: -0.098 local terms energy: -94.112924 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -298.489374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.489374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.489374 (E_RNA) where: Base-Base interactions energy: -202.867 where: short stacking energy: -76.393 Base-Backbone interact. energy: -0.078 local terms energy: -95.545009 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -122.319269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.319269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.319269 (E_RNA) where: Base-Base interactions energy: -46.090 where: short stacking energy: -41.764 Base-Backbone interact. energy: 0.565 local terms energy: -76.794198 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -108.445889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.445889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.445889 (E_RNA) where: Base-Base interactions energy: -39.337 where: short stacking energy: -40.262 Base-Backbone interact. energy: -0.021 local terms energy: -69.088100 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -0.476 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: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -385.981356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.981356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.981356 (E_RNA) where: Base-Base interactions energy: -263.232 where: short stacking energy: -110.634 Base-Backbone interact. energy: -0.033 local terms energy: -122.717031 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -34.489 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -376.116524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.116524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.116524 (E_RNA) where: Base-Base interactions energy: -259.214 where: short stacking energy: -120.761 Base-Backbone interact. energy: 0.902 local terms energy: -117.804282 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -35.553 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: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -374.230756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.230756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.230756 (E_RNA) where: Base-Base interactions energy: -260.876 where: short stacking energy: -113.080 Base-Backbone interact. energy: -0.714 local terms energy: -112.640622 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -33.241 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: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -376.598992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.598992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.598992 (E_RNA) where: Base-Base interactions energy: -260.510 where: short stacking energy: -116.256 Base-Backbone interact. energy: 0.847 local terms energy: -116.935721 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -322.835644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.835644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.835644 (E_RNA) where: Base-Base interactions energy: -222.408 where: short stacking energy: -96.720 Base-Backbone interact. energy: -0.491 local terms energy: -99.936119 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -328.205769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.205769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.205769 (E_RNA) where: Base-Base interactions energy: -222.756 where: short stacking energy: -94.439 Base-Backbone interact. energy: -0.145 local terms energy: -105.304872 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -29.809 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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -303.001886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.001886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.001886 (E_RNA) where: Base-Base interactions energy: -205.988 where: short stacking energy: -79.526 Base-Backbone interact. energy: -0.376 local terms energy: -96.638490 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -301.222551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.222551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.222551 (E_RNA) where: Base-Base interactions energy: -204.194 where: short stacking energy: -84.446 Base-Backbone interact. energy: -0.085 local terms energy: -96.943909 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -28.680 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: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -103.534727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.534727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.534727 (E_RNA) where: Base-Base interactions energy: -33.853 where: short stacking energy: -31.954 Base-Backbone interact. energy: 0.260 local terms energy: -69.941834 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: 2.815 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: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -150.380109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.380109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.380109 (E_RNA) where: Base-Base interactions energy: -70.031 where: short stacking energy: -29.873 Base-Backbone interact. energy: -0.117 local terms energy: -80.231517 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -393.875543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.875543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.875543 (E_RNA) where: Base-Base interactions energy: -262.599 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.955 local terms energy: -130.321503 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -36.094 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: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -389.062481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.062481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.062481 (E_RNA) where: Base-Base interactions energy: -272.464 where: short stacking energy: -114.343 Base-Backbone interact. energy: -0.219 local terms energy: -116.379478 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -364.475488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.475488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.475488 (E_RNA) where: Base-Base interactions energy: -244.040 where: short stacking energy: -103.414 Base-Backbone interact. energy: -0.926 local terms energy: -119.509614 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -365.698089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.698089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.698089 (E_RNA) where: Base-Base interactions energy: -247.369 where: short stacking energy: -109.757 Base-Backbone interact. energy: -0.797 local terms energy: -117.531972 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -315.862704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.862704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.862704 (E_RNA) where: Base-Base interactions energy: -211.740 where: short stacking energy: -82.236 Base-Backbone interact. energy: -0.541 local terms energy: -103.581473 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -302.455920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.455920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.455920 (E_RNA) where: Base-Base interactions energy: -209.095 where: short stacking energy: -83.462 Base-Backbone interact. energy: -0.757 local terms energy: -92.603413 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -24.008 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: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -325.025743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.025743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.025743 (E_RNA) where: Base-Base interactions energy: -216.762 where: short stacking energy: -85.192 Base-Backbone interact. energy: -0.961 local terms energy: -107.302894 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -29.474 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -302.512632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.512632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.512632 (E_RNA) where: Base-Base interactions energy: -205.383 where: short stacking energy: -84.043 Base-Backbone interact. energy: -0.737 local terms energy: -96.392716 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -25.847 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: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -117.145511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.145511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.145511 (E_RNA) where: Base-Base interactions energy: -49.951 where: short stacking energy: -20.685 Base-Backbone interact. energy: -0.777 local terms energy: -66.418241 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -17.560 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: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -118.572055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.572055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.572055 (E_RNA) where: Base-Base interactions energy: -49.222 where: short stacking energy: -48.113 Base-Backbone interact. energy: -1.671 local terms energy: -67.678837 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: 1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -394.236721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.236721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.236721 (E_RNA) where: Base-Base interactions energy: -270.157 where: short stacking energy: -121.196 Base-Backbone interact. energy: -0.011 local terms energy: -124.067957 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -386.049842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.049842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.049842 (E_RNA) where: Base-Base interactions energy: -266.030 where: short stacking energy: -117.591 Base-Backbone interact. energy: 2.677 local terms energy: -122.696975 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -36.978 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: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -377.415380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.415380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.415380 (E_RNA) where: Base-Base interactions energy: -256.217 where: short stacking energy: -113.682 Base-Backbone interact. energy: -0.003 local terms energy: -121.195495 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -15.001 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: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -381.324851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.324851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.324851 (E_RNA) where: Base-Base interactions energy: -263.808 where: short stacking energy: -118.853 Base-Backbone interact. energy: -0.029 local terms energy: -117.488313 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -331.315862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.315862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.315862 (E_RNA) where: Base-Base interactions energy: -231.655 where: short stacking energy: -102.253 Base-Backbone interact. energy: -0.647 local terms energy: -99.014202 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -28.153 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: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -321.668784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.668784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.668784 (E_RNA) where: Base-Base interactions energy: -211.615 where: short stacking energy: -87.820 Base-Backbone interact. energy: -0.763 local terms energy: -109.290142 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -22.532 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: 276 Temperature: 1.200000 Total energy: -283.554961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.554961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.554961 (E_RNA) where: Base-Base interactions energy: -189.271 where: short stacking energy: -81.534 Base-Backbone interact. energy: -0.118 local terms energy: -94.165759 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -307.934333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.934333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.934333 (E_RNA) where: Base-Base interactions energy: -212.829 where: short stacking energy: -91.017 Base-Backbone interact. energy: 0.212 local terms energy: -95.317681 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -13.812 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: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -134.917836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.917836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.917836 (E_RNA) where: Base-Base interactions energy: -45.244 where: short stacking energy: -43.227 Base-Backbone interact. energy: 0.357 local terms energy: -90.030163 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -116.126427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.126427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.126427 (E_RNA) where: Base-Base interactions energy: -37.820 where: short stacking energy: -33.417 Base-Backbone interact. energy: -0.358 local terms energy: -77.948020 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -5.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -393.859677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.859677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.859677 (E_RNA) where: Base-Base interactions energy: -267.671 where: short stacking energy: -114.448 Base-Backbone interact. energy: -0.043 local terms energy: -126.145309 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -17.268 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: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -375.224642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.224642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.224642 (E_RNA) where: Base-Base interactions energy: -257.523 where: short stacking energy: -113.555 Base-Backbone interact. energy: -0.873 local terms energy: -116.828973 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -33.501 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: 277 Temperature: 1.000000 Total energy: -383.270510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.270510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.270510 (E_RNA) where: Base-Base interactions energy: -256.334 where: short stacking energy: -112.905 Base-Backbone interact. energy: -0.227 local terms energy: -126.708601 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -368.832148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.832148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.832148 (E_RNA) where: Base-Base interactions energy: -246.378 where: short stacking energy: -108.579 Base-Backbone interact. energy: -0.159 local terms energy: -122.294838 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -318.225247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.225247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.225247 (E_RNA) where: Base-Base interactions energy: -221.086 where: short stacking energy: -85.215 Base-Backbone interact. energy: -0.018 local terms energy: -97.120603 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -306.699783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.699783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.699783 (E_RNA) where: Base-Base interactions energy: -206.617 where: short stacking energy: -96.732 Base-Backbone interact. energy: -0.501 local terms energy: -99.581011 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -257.609935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.609935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.609935 (E_RNA) where: Base-Base interactions energy: -168.274 where: short stacking energy: -72.038 Base-Backbone interact. energy: -0.657 local terms energy: -88.678492 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -297.411263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.411263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.411263 (E_RNA) where: Base-Base interactions energy: -210.911 where: short stacking energy: -77.175 Base-Backbone interact. energy: -0.151 local terms energy: -86.349524 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -121.049873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.049873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.049873 (E_RNA) where: Base-Base interactions energy: -55.554 where: short stacking energy: -38.935 Base-Backbone interact. energy: -0.863 local terms energy: -64.632993 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: 0.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -117.073723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.073723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.073723 (E_RNA) where: Base-Base interactions energy: -39.234 where: short stacking energy: -39.234 Base-Backbone interact. energy: -0.579 local terms energy: -77.260545 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -3.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -396.179533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.179533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.179533 (E_RNA) where: Base-Base interactions energy: -273.249 where: short stacking energy: -123.189 Base-Backbone interact. energy: -0.002 local terms energy: -122.927783 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -36.467 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: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -382.810809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.810809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.810809 (E_RNA) where: Base-Base interactions energy: -255.794 where: short stacking energy: -115.561 Base-Backbone interact. energy: -0.622 local terms energy: -126.394873 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -17.718 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: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -378.121227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.121227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.121227 (E_RNA) where: Base-Base interactions energy: -255.660 where: short stacking energy: -108.415 Base-Backbone interact. energy: -0.634 local terms energy: -121.826915 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -367.357036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.357036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.357036 (E_RNA) where: Base-Base interactions energy: -247.899 where: short stacking energy: -106.553 Base-Backbone interact. energy: -0.782 local terms energy: -118.675643 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -324.893451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.893451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.893451 (E_RNA) where: Base-Base interactions energy: -217.115 where: short stacking energy: -96.386 Base-Backbone interact. energy: -0.128 local terms energy: -107.650690 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -27.208 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: 278 Temperature: 1.150000 Total energy: -317.564905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.564905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.564905 (E_RNA) where: Base-Base interactions energy: -216.544 where: short stacking energy: -88.698 Base-Backbone interact. energy: 0.900 local terms energy: -101.921175 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -305.938456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.938456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.938456 (E_RNA) where: Base-Base interactions energy: -201.966 where: short stacking energy: -80.170 Base-Backbone interact. energy: -1.210 local terms energy: -102.762109 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -16.601 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: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -270.773225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.773225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.773225 (E_RNA) where: Base-Base interactions energy: -177.673 where: short stacking energy: -79.679 Base-Backbone interact. energy: -0.101 local terms energy: -92.999824 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -109.339565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.339565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.339565 (E_RNA) where: Base-Base interactions energy: -41.455 where: short stacking energy: -27.219 Base-Backbone interact. energy: -1.263 local terms energy: -66.621740 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: 5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -110.397520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.397520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.397520 (E_RNA) where: Base-Base interactions energy: -44.381 where: short stacking energy: -40.339 Base-Backbone interact. energy: -0.144 local terms energy: -65.872618 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -396.289147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.289147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.289147 (E_RNA) where: Base-Base interactions energy: -267.726 where: short stacking energy: -118.735 Base-Backbone interact. energy: -2.299 local terms energy: -126.264101 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -382.499445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.499445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.499445 (E_RNA) where: Base-Base interactions energy: -260.825 where: short stacking energy: -117.214 Base-Backbone interact. energy: -0.413 local terms energy: -121.261533 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -393.317987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.317987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.317987 (E_RNA) where: Base-Base interactions energy: -265.217 where: short stacking energy: -116.172 Base-Backbone interact. energy: -0.538 local terms energy: -127.563066 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -377.321431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.321431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.321431 (E_RNA) where: Base-Base interactions energy: -253.082 where: short stacking energy: -117.675 Base-Backbone interact. energy: -0.008 local terms energy: -124.231094 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -313.167524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.167524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.167524 (E_RNA) where: Base-Base interactions energy: -211.721 where: short stacking energy: -84.580 Base-Backbone interact. energy: -0.806 local terms energy: -100.640470 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -314.561848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.561848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.561848 (E_RNA) where: Base-Base interactions energy: -211.023 where: short stacking energy: -77.064 Base-Backbone interact. energy: 0.358 local terms energy: -103.897042 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -309.674020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.674020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.674020 (E_RNA) where: Base-Base interactions energy: -207.959 where: short stacking energy: -89.263 Base-Backbone interact. energy: -0.778 local terms energy: -100.936376 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -271.188351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.188351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.188351 (E_RNA) where: Base-Base interactions energy: -174.398 where: short stacking energy: -71.823 Base-Backbone interact. energy: 0.656 local terms energy: -97.446861 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -121.172493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.172493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.172493 (E_RNA) where: Base-Base interactions energy: -46.822 where: short stacking energy: -46.822 Base-Backbone interact. energy: 0.194 local terms energy: -74.543769 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -10.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -105.469915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.469915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.469915 (E_RNA) where: Base-Base interactions energy: -35.576 where: short stacking energy: -34.976 Base-Backbone interact. energy: -0.344 local terms energy: -69.550418 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -392.153582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.153582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.153582 (E_RNA) where: Base-Base interactions energy: -260.407 where: short stacking energy: -118.508 Base-Backbone interact. energy: -0.001 local terms energy: -131.746103 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -19.916 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: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -387.830936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.830936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.830936 (E_RNA) where: Base-Base interactions energy: -258.425 where: short stacking energy: -119.253 Base-Backbone interact. energy: -0.014 local terms energy: -129.391720 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -384.944111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.944111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.944111 (E_RNA) where: Base-Base interactions energy: -267.504 where: short stacking energy: -119.022 Base-Backbone interact. energy: -0.009 local terms energy: -117.431046 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -358.328574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.328574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.328574 (E_RNA) where: Base-Base interactions energy: -248.499 where: short stacking energy: -106.430 Base-Backbone interact. energy: -0.099 local terms energy: -109.730412 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -18.312 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: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -328.104228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.104228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.104228 (E_RNA) where: Base-Base interactions energy: -222.724 where: short stacking energy: -99.542 Base-Backbone interact. energy: -0.074 local terms energy: -105.306198 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -27.204 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: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -315.639058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.639058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.639058 (E_RNA) where: Base-Base interactions energy: -211.726 where: short stacking energy: -80.375 Base-Backbone interact. energy: -0.713 local terms energy: -103.199855 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -309.979479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.979479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.979479 (E_RNA) where: Base-Base interactions energy: -200.747 where: short stacking energy: -82.875 Base-Backbone interact. energy: -0.090 local terms energy: -109.141620 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -282.954026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.954026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.954026 (E_RNA) where: Base-Base interactions energy: -190.627 where: short stacking energy: -79.492 Base-Backbone interact. energy: -0.385 local terms energy: -91.942249 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -117.744475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.744475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.744475 (E_RNA) where: Base-Base interactions energy: -47.415 where: short stacking energy: -26.401 Base-Backbone interact. energy: -0.210 local terms energy: -70.118869 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -0.365 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: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -107.968377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.968377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.968377 (E_RNA) where: Base-Base interactions energy: -41.538 where: short stacking energy: -30.413 Base-Backbone interact. energy: -0.442 local terms energy: -65.988339 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: 2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -395.161684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.161684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.161684 (E_RNA) where: Base-Base interactions energy: -276.512 where: short stacking energy: -125.816 Base-Backbone interact. energy: 0.855 local terms energy: -119.504944 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -384.185076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.185076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.185076 (E_RNA) where: Base-Base interactions energy: -257.757 where: short stacking energy: -120.358 Base-Backbone interact. energy: -0.029 local terms energy: -126.399043 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -384.988849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.988849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.988849 (E_RNA) where: Base-Base interactions energy: -268.273 where: short stacking energy: -115.531 Base-Backbone interact. energy: -0.020 local terms energy: -116.695702 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -34.172 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: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -368.518274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.518274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.518274 (E_RNA) where: Base-Base interactions energy: -254.142 where: short stacking energy: -110.898 Base-Backbone interact. energy: -0.234 local terms energy: -114.142589 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -32.418 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -318.293207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.293207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.293207 (E_RNA) where: Base-Base interactions energy: -218.035 where: short stacking energy: -92.814 Base-Backbone interact. energy: -0.283 local terms energy: -99.974826 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -325.423547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.423547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.423547 (E_RNA) where: Base-Base interactions energy: -218.562 where: short stacking energy: -93.854 Base-Backbone interact. energy: -0.131 local terms energy: -106.730902 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -13.522 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: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -318.834496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.834496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.834496 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -89.893 Base-Backbone interact. energy: -1.440 local terms energy: -91.236345 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -276.287611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.287611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.287611 (E_RNA) where: Base-Base interactions energy: -189.561 where: short stacking energy: -80.428 Base-Backbone interact. energy: -0.143 local terms energy: -86.583881 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -20.921 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: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -115.182750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.182750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.182750 (E_RNA) where: Base-Base interactions energy: -39.355 where: short stacking energy: -22.690 Base-Backbone interact. energy: -0.391 local terms energy: -75.437149 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -15.389 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: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -128.596450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.596450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.596450 (E_RNA) where: Base-Base interactions energy: -59.004 where: short stacking energy: -36.443 Base-Backbone interact. energy: -0.186 local terms energy: -69.406826 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -8.838 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: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -393.009501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.009501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.009501 (E_RNA) where: Base-Base interactions energy: -262.664 where: short stacking energy: -127.871 Base-Backbone interact. energy: -0.625 local terms energy: -129.720940 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -37.101 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -391.272400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.272400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.272400 (E_RNA) where: Base-Base interactions energy: -263.057 where: short stacking energy: -115.121 Base-Backbone interact. energy: -0.033 local terms energy: -128.183002 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -37.398 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: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -363.601077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.601077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.601077 (E_RNA) where: Base-Base interactions energy: -244.394 where: short stacking energy: -111.837 Base-Backbone interact. energy: -0.063 local terms energy: -119.143595 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.728 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: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -379.247645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.247645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.247645 (E_RNA) where: Base-Base interactions energy: -254.140 where: short stacking energy: -117.413 Base-Backbone interact. energy: 1.124 local terms energy: -126.231857 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -343.603357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.603357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.603357 (E_RNA) where: Base-Base interactions energy: -232.436 where: short stacking energy: -89.126 Base-Backbone interact. energy: -0.015 local terms energy: -111.153063 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -327.526961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.526961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.526961 (E_RNA) where: Base-Base interactions energy: -221.540 where: short stacking energy: -88.510 Base-Backbone interact. energy: -0.679 local terms energy: -105.307577 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -314.612283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.612283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.612283 (E_RNA) where: Base-Base interactions energy: -224.538 where: short stacking energy: -91.534 Base-Backbone interact. energy: -0.181 local terms energy: -89.892758 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -292.774398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.774398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.774398 (E_RNA) where: Base-Base interactions energy: -198.948 where: short stacking energy: -87.790 Base-Backbone interact. energy: -0.360 local terms energy: -93.466554 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -24.042 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: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -114.328249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.328249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.328249 (E_RNA) where: Base-Base interactions energy: -50.736 where: short stacking energy: -29.424 Base-Backbone interact. energy: -0.822 local terms energy: -62.770270 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -0.899 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: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -105.823066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.823066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.823066 (E_RNA) where: Base-Base interactions energy: -33.798 where: short stacking energy: -24.963 Base-Backbone interact. energy: -1.000 local terms energy: -71.025456 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -1.527 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: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -400.680901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.680901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.680901 (E_RNA) where: Base-Base interactions energy: -276.152 where: short stacking energy: -128.099 Base-Backbone interact. energy: -0.004 local terms energy: -124.524320 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -18.167 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: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -380.931233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.931233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.931233 (E_RNA) where: Base-Base interactions energy: -256.283 where: short stacking energy: -116.168 Base-Backbone interact. energy: -1.057 local terms energy: -123.592153 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -379.488010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.488010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.488010 (E_RNA) where: Base-Base interactions energy: -264.211 where: short stacking energy: -117.778 Base-Backbone interact. energy: -1.050 local terms energy: -114.226951 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -353.283414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.283414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.283414 (E_RNA) where: Base-Base interactions energy: -247.875 where: short stacking energy: -102.874 Base-Backbone interact. energy: -0.178 local terms energy: -105.230329 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -27.291 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: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -363.916834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.916834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.916834 (E_RNA) where: Base-Base interactions energy: -240.198 where: short stacking energy: -104.855 Base-Backbone interact. energy: -0.249 local terms energy: -123.469618 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -326.732279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.732279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.732279 (E_RNA) where: Base-Base interactions energy: -214.273 where: short stacking energy: -98.365 Base-Backbone interact. energy: -0.127 local terms energy: -112.331739 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -316.307784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.307784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.307784 (E_RNA) where: Base-Base interactions energy: -224.497 where: short stacking energy: -96.110 Base-Backbone interact. energy: -0.217 local terms energy: -91.593681 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -270.476074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.476074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.476074 (E_RNA) where: Base-Base interactions energy: -181.794 where: short stacking energy: -71.294 Base-Backbone interact. energy: -0.255 local terms energy: -88.427556 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -111.998294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.998294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.998294 (E_RNA) where: Base-Base interactions energy: -41.150 where: short stacking energy: -32.575 Base-Backbone interact. energy: -0.466 local terms energy: -70.383101 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: 2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -102.867575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.867575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.867575 (E_RNA) where: Base-Base interactions energy: -28.215 where: short stacking energy: -27.937 Base-Backbone interact. energy: -0.217 local terms energy: -74.435320 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -396.240761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.240761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.240761 (E_RNA) where: Base-Base interactions energy: -271.253 where: short stacking energy: -125.353 Base-Backbone interact. energy: -0.787 local terms energy: -124.200631 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -385.495346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.495346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.495346 (E_RNA) where: Base-Base interactions energy: -267.523 where: short stacking energy: -123.039 Base-Backbone interact. energy: -0.065 local terms energy: -117.907125 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -355.017189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.017189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.017189 (E_RNA) where: Base-Base interactions energy: -243.471 where: short stacking energy: -96.954 Base-Backbone interact. energy: -0.062 local terms energy: -111.484426 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -373.207888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.207888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.207888 (E_RNA) where: Base-Base interactions energy: -257.862 where: short stacking energy: -115.487 Base-Backbone interact. energy: -0.140 local terms energy: -115.205399 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -362.070181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.070181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.070181 (E_RNA) where: Base-Base interactions energy: -251.630 where: short stacking energy: -112.880 Base-Backbone interact. energy: -0.343 local terms energy: -110.097086 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -13.711 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: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -293.275123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.275123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.275123 (E_RNA) where: Base-Base interactions energy: -193.148 where: short stacking energy: -79.277 Base-Backbone interact. energy: -0.104 local terms energy: -100.022885 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -287.022833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.022833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.022833 (E_RNA) where: Base-Base interactions energy: -185.911 where: short stacking energy: -72.348 Base-Backbone interact. energy: -0.740 local terms energy: -100.372603 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -302.041796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.041796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.041796 (E_RNA) where: Base-Base interactions energy: -197.471 where: short stacking energy: -72.400 Base-Backbone interact. energy: -0.258 local terms energy: -104.313140 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -192.305017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.305017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.305017 (E_RNA) where: Base-Base interactions energy: -117.517 where: short stacking energy: -49.439 Base-Backbone interact. energy: -0.239 local terms energy: -74.549404 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -123.724665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.724665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.724665 (E_RNA) where: Base-Base interactions energy: -47.211 where: short stacking energy: -46.583 Base-Backbone interact. energy: -0.603 local terms energy: -75.910318 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -3.460 tors. eta vs tors. theta energy: -13.615 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: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -398.077922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.077922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.077922 (E_RNA) where: Base-Base interactions energy: -259.934 where: short stacking energy: -124.429 Base-Backbone interact. energy: -0.012 local terms energy: -138.131874 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -377.399690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.399690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.399690 (E_RNA) where: Base-Base interactions energy: -255.445 where: short stacking energy: -110.624 Base-Backbone interact. energy: 0.378 local terms energy: -122.332558 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -360.515387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.515387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.515387 (E_RNA) where: Base-Base interactions energy: -250.975 where: short stacking energy: -100.135 Base-Backbone interact. energy: -0.056 local terms energy: -109.484773 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -384.429113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.429113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.429113 (E_RNA) where: Base-Base interactions energy: -265.326 where: short stacking energy: -119.323 Base-Backbone interact. energy: -0.486 local terms energy: -118.616992 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -36.033 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: 285 Temperature: 1.100000 Total energy: -362.708173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.708173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.708173 (E_RNA) where: Base-Base interactions energy: -248.694 where: short stacking energy: -101.262 Base-Backbone interact. energy: -0.003 local terms energy: -114.011086 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -298.051084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.051084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.051084 (E_RNA) where: Base-Base interactions energy: -188.615 where: short stacking energy: -74.027 Base-Backbone interact. energy: -0.840 local terms energy: -108.595594 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -19.092 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: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -291.744913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.744913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.744913 (E_RNA) where: Base-Base interactions energy: -190.346 where: short stacking energy: -74.331 Base-Backbone interact. energy: -1.507 local terms energy: -99.891031 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -18.224 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -212.350624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.350624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.350624 (E_RNA) where: Base-Base interactions energy: -129.744 where: short stacking energy: -54.678 Base-Backbone interact. energy: -0.764 local terms energy: -81.842440 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -177.638064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.638064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.638064 (E_RNA) where: Base-Base interactions energy: -95.239 where: short stacking energy: -44.840 Base-Backbone interact. energy: -0.507 local terms energy: -81.891493 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -101.825996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.825996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.825996 (E_RNA) where: Base-Base interactions energy: -42.845 where: short stacking energy: -39.951 Base-Backbone interact. energy: -0.731 local terms energy: -58.250597 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -407.836129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.836129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.836129 (E_RNA) where: Base-Base interactions energy: -281.076 where: short stacking energy: -120.740 Base-Backbone interact. energy: -0.090 local terms energy: -126.670031 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -373.317940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.317940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.317940 (E_RNA) where: Base-Base interactions energy: -258.366 where: short stacking energy: -106.027 Base-Backbone interact. energy: -0.050 local terms energy: -114.901056 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -373.110812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.110812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.110812 (E_RNA) where: Base-Base interactions energy: -253.702 where: short stacking energy: -110.651 Base-Backbone interact. energy: -0.933 local terms energy: -118.475150 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -352.853523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.853523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.853523 (E_RNA) where: Base-Base interactions energy: -239.593 where: short stacking energy: -108.838 Base-Backbone interact. energy: -0.536 local terms energy: -112.724000 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -15.799 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: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -372.006166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.006166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.006166 (E_RNA) where: Base-Base interactions energy: -250.983 where: short stacking energy: -115.184 Base-Backbone interact. energy: -0.217 local terms energy: -120.805604 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -308.345373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.345373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.345373 (E_RNA) where: Base-Base interactions energy: -213.477 where: short stacking energy: -86.744 Base-Backbone interact. energy: -0.749 local terms energy: -94.119418 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -316.879186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.879186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.879186 (E_RNA) where: Base-Base interactions energy: -223.084 where: short stacking energy: -89.569 Base-Backbone interact. energy: -1.272 local terms energy: -92.522278 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -20.505 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: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -225.866031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.866031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.866031 (E_RNA) where: Base-Base interactions energy: -134.777 where: short stacking energy: -63.161 Base-Backbone interact. energy: -0.235 local terms energy: -90.853989 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -172.208980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.208980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.208980 (E_RNA) where: Base-Base interactions energy: -96.681 where: short stacking energy: -50.353 Base-Backbone interact. energy: 2.014 local terms energy: -77.542561 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -13.281 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: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -111.248136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.248136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.248136 (E_RNA) where: Base-Base interactions energy: -36.772 where: short stacking energy: -24.492 Base-Backbone interact. energy: -0.907 local terms energy: -73.568400 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: 0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -392.845645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.845645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.845645 (E_RNA) where: Base-Base interactions energy: -271.293 where: short stacking energy: -117.657 Base-Backbone interact. energy: 0.548 local terms energy: -122.100810 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -387.129052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.129052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.129052 (E_RNA) where: Base-Base interactions energy: -267.113 where: short stacking energy: -124.287 Base-Backbone interact. energy: -0.169 local terms energy: -119.846904 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -368.906263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.906263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.906263 (E_RNA) where: Base-Base interactions energy: -252.715 where: short stacking energy: -108.797 Base-Backbone interact. energy: -0.349 local terms energy: -115.842094 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -14.034 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: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -359.144975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.144975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.144975 (E_RNA) where: Base-Base interactions energy: -238.353 where: short stacking energy: -100.446 Base-Backbone interact. energy: -0.007 local terms energy: -120.784438 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -11.745 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: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -319.023781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.023781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.023781 (E_RNA) where: Base-Base interactions energy: -211.679 where: short stacking energy: -89.383 Base-Backbone interact. energy: -1.246 local terms energy: -106.099431 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -330.351081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.351081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.351081 (E_RNA) where: Base-Base interactions energy: -238.615 where: short stacking energy: -88.369 Base-Backbone interact. energy: -0.086 local terms energy: -91.650083 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -312.986477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.986477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.986477 (E_RNA) where: Base-Base interactions energy: -215.425 where: short stacking energy: -86.148 Base-Backbone interact. energy: -0.109 local terms energy: -97.452200 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -25.487 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: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -227.536091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.536091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.536091 (E_RNA) where: Base-Base interactions energy: -134.747 where: short stacking energy: -59.908 Base-Backbone interact. energy: -0.074 local terms energy: -92.715229 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -109.411909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.411909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.411909 (E_RNA) where: Base-Base interactions energy: -44.833 where: short stacking energy: -42.328 Base-Backbone interact. energy: -0.502 local terms energy: -64.077016 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -3.803 tors. eta vs tors. theta energy: 1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -112.222253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.222253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.222253 (E_RNA) where: Base-Base interactions energy: -41.822 where: short stacking energy: -35.725 Base-Backbone interact. energy: 2.511 local terms energy: -72.911058 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -5.660 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -392.418784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.418784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.418784 (E_RNA) where: Base-Base interactions energy: -275.535 where: short stacking energy: -114.729 Base-Backbone interact. energy: -0.375 local terms energy: -116.508492 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -31.147 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: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -376.832697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.832697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.832697 (E_RNA) where: Base-Base interactions energy: -258.794 where: short stacking energy: -109.125 Base-Backbone interact. energy: -0.017 local terms energy: -118.022000 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -381.919171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.919171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.919171 (E_RNA) where: Base-Base interactions energy: -261.462 where: short stacking energy: -116.856 Base-Backbone interact. energy: -0.105 local terms energy: -120.351517 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -365.071946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.071946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.071946 (E_RNA) where: Base-Base interactions energy: -242.001 where: short stacking energy: -107.622 Base-Backbone interact. energy: -1.013 local terms energy: -122.058015 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -348.614212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.614212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.614212 (E_RNA) where: Base-Base interactions energy: -241.929 where: short stacking energy: -93.282 Base-Backbone interact. energy: -0.472 local terms energy: -106.212780 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -29.590 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: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -320.243474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.243474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.243474 (E_RNA) where: Base-Base interactions energy: -211.517 where: short stacking energy: -84.901 Base-Backbone interact. energy: -1.081 local terms energy: -107.645706 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -15.454 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: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -241.168018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.168018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.168018 (E_RNA) where: Base-Base interactions energy: -145.526 where: short stacking energy: -58.613 Base-Backbone interact. energy: -0.396 local terms energy: -95.246578 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -323.606256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.606256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.606256 (E_RNA) where: Base-Base interactions energy: -212.015 where: short stacking energy: -95.558 Base-Backbone interact. energy: -1.228 local terms energy: -110.363231 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -108.772143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.772143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.772143 (E_RNA) where: Base-Base interactions energy: -35.146 where: short stacking energy: -28.499 Base-Backbone interact. energy: -0.348 local terms energy: -73.278391 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -112.400309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.400309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.400309 (E_RNA) where: Base-Base interactions energy: -42.645 where: short stacking energy: -38.222 Base-Backbone interact. energy: -0.521 local terms energy: -69.234432 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -402.058378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.058378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.058378 (E_RNA) where: Base-Base interactions energy: -269.949 where: short stacking energy: -123.336 Base-Backbone interact. energy: -0.730 local terms energy: -131.379489 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -391.725771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.725771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.725771 (E_RNA) where: Base-Base interactions energy: -263.141 where: short stacking energy: -115.718 Base-Backbone interact. energy: -0.017 local terms energy: -128.567636 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -368.814982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.814982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.814982 (E_RNA) where: Base-Base interactions energy: -255.653 where: short stacking energy: -111.135 Base-Backbone interact. energy: -0.876 local terms energy: -112.285637 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -363.654527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.654527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.654527 (E_RNA) where: Base-Base interactions energy: -240.085 where: short stacking energy: -113.083 Base-Backbone interact. energy: -0.125 local terms energy: -123.445245 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -328.330305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.330305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.330305 (E_RNA) where: Base-Base interactions energy: -228.217 where: short stacking energy: -103.334 Base-Backbone interact. energy: 2.015 local terms energy: -102.128722 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -10.698 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: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -245.464923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.464923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.464923 (E_RNA) where: Base-Base interactions energy: -161.235 where: short stacking energy: -64.500 Base-Backbone interact. energy: -0.282 local terms energy: -83.948341 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -312.280850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.280850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.280850 (E_RNA) where: Base-Base interactions energy: -220.357 where: short stacking energy: -90.572 Base-Backbone interact. energy: -0.267 local terms energy: -91.657533 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -299.450081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.450081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.450081 (E_RNA) where: Base-Base interactions energy: -208.660 where: short stacking energy: -85.968 Base-Backbone interact. energy: 0.571 local terms energy: -91.360748 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -110.461364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.461364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.461364 (E_RNA) where: Base-Base interactions energy: -37.820 where: short stacking energy: -30.405 Base-Backbone interact. energy: 0.264 local terms energy: -72.905331 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: 1.204 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: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -112.118966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.118966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.118966 (E_RNA) where: Base-Base interactions energy: -36.123 where: short stacking energy: -34.562 Base-Backbone interact. energy: 0.102 local terms energy: -76.097915 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -389.295298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.295298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.295298 (E_RNA) where: Base-Base interactions energy: -271.440 where: short stacking energy: -119.672 Base-Backbone interact. energy: -0.019 local terms energy: -117.836920 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -36.569 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: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -374.586626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.586626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.586626 (E_RNA) where: Base-Base interactions energy: -254.044 where: short stacking energy: -111.490 Base-Backbone interact. energy: -0.414 local terms energy: -120.129022 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -379.135372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.135372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.135372 (E_RNA) where: Base-Base interactions energy: -262.660 where: short stacking energy: -118.980 Base-Backbone interact. energy: -0.029 local terms energy: -116.446287 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -370.772938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.772938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.772938 (E_RNA) where: Base-Base interactions energy: -250.845 where: short stacking energy: -108.168 Base-Backbone interact. energy: -0.006 local terms energy: -119.920988 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -33.864 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: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -333.353601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.353601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.353601 (E_RNA) where: Base-Base interactions energy: -234.642 where: short stacking energy: -97.836 Base-Backbone interact. energy: -0.594 local terms energy: -98.117735 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -253.060788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.060788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.060788 (E_RNA) where: Base-Base interactions energy: -163.764 where: short stacking energy: -82.946 Base-Backbone interact. energy: -0.070 local terms energy: -89.226686 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -15.428 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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -305.137864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.137864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.137864 (E_RNA) where: Base-Base interactions energy: -199.695 where: short stacking energy: -85.709 Base-Backbone interact. energy: 0.674 local terms energy: -106.116704 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -15.773 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: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -303.141192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.141192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.141192 (E_RNA) where: Base-Base interactions energy: -210.131 where: short stacking energy: -86.554 Base-Backbone interact. energy: 0.102 local terms energy: -93.111383 where: bonds (distance) C4'-P energy: -8.942 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -133.260873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.260873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.260873 (E_RNA) where: Base-Base interactions energy: -47.738 where: short stacking energy: -41.381 Base-Backbone interact. energy: 0.073 local terms energy: -85.595416 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -103.698074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.698074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.698074 (E_RNA) where: Base-Base interactions energy: -41.954 where: short stacking energy: -37.734 Base-Backbone interact. energy: -0.068 local terms energy: -61.676148 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -389.367027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.367027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.367027 (E_RNA) where: Base-Base interactions energy: -259.176 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.660 local terms energy: -129.530873 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -18.890 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: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -383.047822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.047822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.047822 (E_RNA) where: Base-Base interactions energy: -261.406 where: short stacking energy: -120.541 Base-Backbone interact. energy: -0.238 local terms energy: -121.403892 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -38.554 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: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -375.021467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.021467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.021467 (E_RNA) where: Base-Base interactions energy: -259.282 where: short stacking energy: -120.292 Base-Backbone interact. energy: -0.148 local terms energy: -115.590953 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -336.748547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.748547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.748547 (E_RNA) where: Base-Base interactions energy: -227.113 where: short stacking energy: -98.572 Base-Backbone interact. energy: -1.509 local terms energy: -108.126610 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -30.687 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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -357.626495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.626495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.626495 (E_RNA) where: Base-Base interactions energy: -243.744 where: short stacking energy: -111.382 Base-Backbone interact. energy: -0.708 local terms energy: -113.174563 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -311.627973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.627973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.627973 (E_RNA) where: Base-Base interactions energy: -219.296 where: short stacking energy: -75.625 Base-Backbone interact. energy: -0.269 local terms energy: -92.063087 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -245.350761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.350761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.350761 (E_RNA) where: Base-Base interactions energy: -160.758 where: short stacking energy: -78.699 Base-Backbone interact. energy: -0.102 local terms energy: -84.489971 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -281.153440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.153440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.153440 (E_RNA) where: Base-Base interactions energy: -179.997 where: short stacking energy: -83.415 Base-Backbone interact. energy: -0.105 local terms energy: -101.052157 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -120.906564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.906564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.906564 (E_RNA) where: Base-Base interactions energy: -48.297 where: short stacking energy: -42.021 Base-Backbone interact. energy: -0.141 local terms energy: -72.468679 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -104.173166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.173166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.173166 (E_RNA) where: Base-Base interactions energy: -39.420 where: short stacking energy: -32.374 Base-Backbone interact. energy: -0.930 local terms energy: -63.823651 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -11.508 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: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -394.302787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.302787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.302787 (E_RNA) where: Base-Base interactions energy: -268.278 where: short stacking energy: -122.071 Base-Backbone interact. energy: -0.004 local terms energy: -126.021056 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -388.124327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.124327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.124327 (E_RNA) where: Base-Base interactions energy: -261.163 where: short stacking energy: -117.979 Base-Backbone interact. energy: -0.001 local terms energy: -126.960954 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.725 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: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -368.646568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.646568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.646568 (E_RNA) where: Base-Base interactions energy: -246.877 where: short stacking energy: -107.689 Base-Backbone interact. energy: -0.174 local terms energy: -121.596114 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -336.620443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.620443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.620443 (E_RNA) where: Base-Base interactions energy: -216.482 where: short stacking energy: -92.876 Base-Backbone interact. energy: -0.070 local terms energy: -120.067799 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -19.252 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: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -362.517186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.517186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.517186 (E_RNA) where: Base-Base interactions energy: -257.181 where: short stacking energy: -108.857 Base-Backbone interact. energy: -0.052 local terms energy: -105.284066 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -319.259061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.259061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.259061 (E_RNA) where: Base-Base interactions energy: -224.217 where: short stacking energy: -86.743 Base-Backbone interact. energy: -0.497 local terms energy: -94.544788 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -297.318668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.318668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.318668 (E_RNA) where: Base-Base interactions energy: -203.677 where: short stacking energy: -82.731 Base-Backbone interact. energy: -0.335 local terms energy: -93.306374 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -230.405605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.405605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.405605 (E_RNA) where: Base-Base interactions energy: -147.191 where: short stacking energy: -71.459 Base-Backbone interact. energy: -0.102 local terms energy: -83.112925 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -12.789 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: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -116.608235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.608235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.608235 (E_RNA) where: Base-Base interactions energy: -41.137 where: short stacking energy: -32.542 Base-Backbone interact. energy: -0.321 local terms energy: -75.150166 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -10.886 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: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -107.427803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.427803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.427803 (E_RNA) where: Base-Base interactions energy: -39.997 where: short stacking energy: -26.271 Base-Backbone interact. energy: 1.503 local terms energy: -68.934622 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: 0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -392.185516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.185516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.185516 (E_RNA) where: Base-Base interactions energy: -269.214 where: short stacking energy: -123.611 Base-Backbone interact. energy: -0.384 local terms energy: -122.587207 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -36.600 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: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -385.706781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.706781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.706781 (E_RNA) where: Base-Base interactions energy: -260.274 where: short stacking energy: -125.286 Base-Backbone interact. energy: -0.747 local terms energy: -124.685708 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -36.472 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: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -378.176311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.176311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.176311 (E_RNA) where: Base-Base interactions energy: -255.458 where: short stacking energy: -120.915 Base-Backbone interact. energy: -0.011 local terms energy: -122.707130 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -35.022 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: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -370.594329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.594329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.594329 (E_RNA) where: Base-Base interactions energy: -252.475 where: short stacking energy: -111.985 Base-Backbone interact. energy: -0.749 local terms energy: -117.369808 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -15.270 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -328.821320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.821320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.821320 (E_RNA) where: Base-Base interactions energy: -223.093 where: short stacking energy: -87.522 Base-Backbone interact. energy: -0.115 local terms energy: -105.614072 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -15.716 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: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -322.560325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.560325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.560325 (E_RNA) where: Base-Base interactions energy: -210.034 where: short stacking energy: -78.620 Base-Backbone interact. energy: -0.065 local terms energy: -112.461181 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -18.559 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: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -293.689421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.689421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.689421 (E_RNA) where: Base-Base interactions energy: -197.854 where: short stacking energy: -77.798 Base-Backbone interact. energy: -0.315 local terms energy: -95.520374 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -20.995 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: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -201.517884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.517884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.517884 (E_RNA) where: Base-Base interactions energy: -119.087 where: short stacking energy: -54.950 Base-Backbone interact. energy: -0.936 local terms energy: -81.494962 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -110.871097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.871097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.871097 (E_RNA) where: Base-Base interactions energy: -47.044 where: short stacking energy: -33.138 Base-Backbone interact. energy: 1.766 local terms energy: -65.593581 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -0.561 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -105.931710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.931710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.931710 (E_RNA) where: Base-Base interactions energy: -34.716 where: short stacking energy: -29.232 Base-Backbone interact. energy: -0.324 local terms energy: -70.891615 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -10.976 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: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -393.419514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.419514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.419514 (E_RNA) where: Base-Base interactions energy: -259.662 where: short stacking energy: -115.157 Base-Backbone interact. energy: -0.952 local terms energy: -132.805155 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -21.467 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: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -393.624992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.624992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.624992 (E_RNA) where: Base-Base interactions energy: -257.419 where: short stacking energy: -112.548 Base-Backbone interact. energy: -0.003 local terms energy: -136.203379 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -367.502595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.502595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.502595 (E_RNA) where: Base-Base interactions energy: -246.568 where: short stacking energy: -106.685 Base-Backbone interact. energy: -0.088 local terms energy: -120.846334 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -367.280300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.280300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.280300 (E_RNA) where: Base-Base interactions energy: -246.796 where: short stacking energy: -113.117 Base-Backbone interact. energy: -0.617 local terms energy: -119.867869 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -35.508 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: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -329.684833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.684833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.684833 (E_RNA) where: Base-Base interactions energy: -221.493 where: short stacking energy: -99.091 Base-Backbone interact. energy: -0.007 local terms energy: -108.184804 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -32.512 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: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -317.114677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.114677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.114677 (E_RNA) where: Base-Base interactions energy: -221.124 where: short stacking energy: -82.116 Base-Backbone interact. energy: -0.490 local terms energy: -95.500442 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -22.137 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: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -293.596447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.596447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.596447 (E_RNA) where: Base-Base interactions energy: -203.649 where: short stacking energy: -82.030 Base-Backbone interact. energy: -0.164 local terms energy: -89.783447 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -208.573262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.573262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.573262 (E_RNA) where: Base-Base interactions energy: -120.930 where: short stacking energy: -57.094 Base-Backbone interact. energy: -0.321 local terms energy: -87.322403 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -120.176474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.176474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.176474 (E_RNA) where: Base-Base interactions energy: -40.149 where: short stacking energy: -38.212 Base-Backbone interact. energy: -0.643 local terms energy: -79.384631 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -15.916 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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -103.118900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.118900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.118900 (E_RNA) where: Base-Base interactions energy: -38.203 where: short stacking energy: -34.605 Base-Backbone interact. energy: 1.386 local terms energy: -66.301787 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -388.950848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.950848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.950848 (E_RNA) where: Base-Base interactions energy: -262.006 where: short stacking energy: -119.816 Base-Backbone interact. energy: -0.005 local terms energy: -126.939920 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -383.875601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.875601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.875601 (E_RNA) where: Base-Base interactions energy: -255.789 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.600 local terms energy: -127.486577 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -19.583 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: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -369.143566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.143566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.143566 (E_RNA) where: Base-Base interactions energy: -250.055 where: short stacking energy: -116.461 Base-Backbone interact. energy: -0.178 local terms energy: -118.910845 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -347.030806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.030806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.030806 (E_RNA) where: Base-Base interactions energy: -229.745 where: short stacking energy: -90.785 Base-Backbone interact. energy: -0.093 local terms energy: -117.193013 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -19.043 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: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -372.363317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.363317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.363317 (E_RNA) where: Base-Base interactions energy: -254.063 where: short stacking energy: -119.523 Base-Backbone interact. energy: -0.078 local terms energy: -118.221764 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -317.356403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.356403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.356403 (E_RNA) where: Base-Base interactions energy: -220.582 where: short stacking energy: -87.935 Base-Backbone interact. energy: -0.374 local terms energy: -96.400325 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -21.840 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: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -319.848225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.848225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.848225 (E_RNA) where: Base-Base interactions energy: -218.443 where: short stacking energy: -86.535 Base-Backbone interact. energy: 0.987 local terms energy: -102.392402 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -204.954679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.954679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.954679 (E_RNA) where: Base-Base interactions energy: -115.501 where: short stacking energy: -51.718 Base-Backbone interact. energy: -0.323 local terms energy: -89.130266 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -114.247314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.247314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.247314 (E_RNA) where: Base-Base interactions energy: -40.408 where: short stacking energy: -40.408 Base-Backbone interact. energy: -0.250 local terms energy: -73.589026 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -110.036694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.036694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.036694 (E_RNA) where: Base-Base interactions energy: -43.116 where: short stacking energy: -41.962 Base-Backbone interact. energy: -0.319 local terms energy: -66.602127 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -388.064840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.064840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.064840 (E_RNA) where: Base-Base interactions energy: -257.840 where: short stacking energy: -123.666 Base-Backbone interact. energy: -0.106 local terms energy: -130.119281 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -389.301318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.301318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.301318 (E_RNA) where: Base-Base interactions energy: -265.313 where: short stacking energy: -111.696 Base-Backbone interact. energy: -0.001 local terms energy: -123.987430 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -355.911980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.911980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.911980 (E_RNA) where: Base-Base interactions energy: -249.525 where: short stacking energy: -96.934 Base-Backbone interact. energy: -0.033 local terms energy: -106.353786 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -371.907958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.907958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.907958 (E_RNA) where: Base-Base interactions energy: -257.071 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.003 local terms energy: -114.834863 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -363.591712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.591712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.591712 (E_RNA) where: Base-Base interactions energy: -248.622 where: short stacking energy: -109.717 Base-Backbone interact. energy: -0.933 local terms energy: -114.036689 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -318.474075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.474075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.474075 (E_RNA) where: Base-Base interactions energy: -209.102 where: short stacking energy: -86.568 Base-Backbone interact. energy: -0.478 local terms energy: -108.894324 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -326.028466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.028466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.028466 (E_RNA) where: Base-Base interactions energy: -221.189 where: short stacking energy: -83.662 Base-Backbone interact. energy: -0.090 local terms energy: -104.749251 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -28.630 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -239.260002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.260002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.260002 (E_RNA) where: Base-Base interactions energy: -156.657 where: short stacking energy: -68.309 Base-Backbone interact. energy: -0.345 local terms energy: -82.258051 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -11.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -114.745277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.745277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.745277 (E_RNA) where: Base-Base interactions energy: -54.979 where: short stacking energy: -39.634 Base-Backbone interact. energy: -0.456 local terms energy: -59.310733 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -1.598 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -99.346206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.346206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.346206 (E_RNA) where: Base-Base interactions energy: -29.701 where: short stacking energy: -12.326 Base-Backbone interact. energy: -1.110 local terms energy: -68.534491 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: 2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -390.822586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.822586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.822586 (E_RNA) where: Base-Base interactions energy: -256.891 where: short stacking energy: -118.725 Base-Backbone interact. energy: 0.080 local terms energy: -134.011585 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -363.959513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.959513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.959513 (E_RNA) where: Base-Base interactions energy: -251.146 where: short stacking energy: -110.227 Base-Backbone interact. energy: -0.062 local terms energy: -112.751719 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -30.596 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: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -370.264696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.264696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.264696 (E_RNA) where: Base-Base interactions energy: -249.369 where: short stacking energy: -114.606 Base-Backbone interact. energy: -0.031 local terms energy: -120.865087 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -20.164 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: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -367.255913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.255913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.255913 (E_RNA) where: Base-Base interactions energy: -246.571 where: short stacking energy: -108.530 Base-Backbone interact. energy: -0.030 local terms energy: -120.655081 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -17.673 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: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -370.999748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.999748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.999748 (E_RNA) where: Base-Base interactions energy: -254.487 where: short stacking energy: -115.962 Base-Backbone interact. energy: -1.074 local terms energy: -115.439010 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -332.197020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.197020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.197020 (E_RNA) where: Base-Base interactions energy: -221.236 where: short stacking energy: -98.292 Base-Backbone interact. energy: -1.661 local terms energy: -109.300015 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -322.794992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.794992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.794992 (E_RNA) where: Base-Base interactions energy: -218.819 where: short stacking energy: -91.056 Base-Backbone interact. energy: -0.561 local terms energy: -103.415474 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -26.290 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: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -259.829725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.829725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.829725 (E_RNA) where: Base-Base interactions energy: -169.990 where: short stacking energy: -78.655 Base-Backbone interact. energy: 0.188 local terms energy: -90.028061 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -124.716977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.716977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.716977 (E_RNA) where: Base-Base interactions energy: -58.082 where: short stacking energy: -36.193 Base-Backbone interact. energy: -0.758 local terms energy: -65.876292 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: 0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -102.300511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.300511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.300511 (E_RNA) where: Base-Base interactions energy: -39.746 where: short stacking energy: -35.226 Base-Backbone interact. energy: -0.946 local terms energy: -61.609163 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: 0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -361.367920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.367920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.367920 (E_RNA) where: Base-Base interactions energy: -251.850 where: short stacking energy: -108.783 Base-Backbone interact. energy: -0.291 local terms energy: -109.227245 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -392.967402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.967402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.967402 (E_RNA) where: Base-Base interactions energy: -269.020 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.489 local terms energy: -123.459167 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -37.507 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: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -386.938031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.938031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.938031 (E_RNA) where: Base-Base interactions energy: -253.025 where: short stacking energy: -111.722 Base-Backbone interact. energy: -0.631 local terms energy: -133.281523 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -374.254325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.254325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.254325 (E_RNA) where: Base-Base interactions energy: -254.049 where: short stacking energy: -120.208 Base-Backbone interact. energy: -0.174 local terms energy: -120.031274 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.483 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: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -377.967267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.967267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.967267 (E_RNA) where: Base-Base interactions energy: -257.924 where: short stacking energy: -116.321 Base-Backbone interact. energy: -1.868 local terms energy: -118.175905 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -328.115566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.115566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.115566 (E_RNA) where: Base-Base interactions energy: -220.123 where: short stacking energy: -98.112 Base-Backbone interact. energy: -0.100 local terms energy: -107.892639 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -28.766 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -267.802636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.802636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.802636 (E_RNA) where: Base-Base interactions energy: -174.017 where: short stacking energy: -71.702 Base-Backbone interact. energy: -1.115 local terms energy: -92.671060 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -15.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -303.761229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.761229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.761229 (E_RNA) where: Base-Base interactions energy: -210.038 where: short stacking energy: -82.788 Base-Backbone interact. energy: -0.133 local terms energy: -93.590528 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -124.606841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.606841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.606841 (E_RNA) where: Base-Base interactions energy: -41.231 where: short stacking energy: -31.244 Base-Backbone interact. energy: -0.114 local terms energy: -83.262138 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -102.481674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.481674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.481674 (E_RNA) where: Base-Base interactions energy: -35.029 where: short stacking energy: -30.702 Base-Backbone interact. energy: -0.251 local terms energy: -67.202189 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -1.919 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: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -376.638891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.638891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.638891 (E_RNA) where: Base-Base interactions energy: -265.086 where: short stacking energy: -101.033 Base-Backbone interact. energy: -1.355 local terms energy: -110.197813 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -13.141 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: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -390.591966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.591966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.591966 (E_RNA) where: Base-Base interactions energy: -265.794 where: short stacking energy: -113.849 Base-Backbone interact. energy: -0.012 local terms energy: -124.786507 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -14.972 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -387.957004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.957004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.957004 (E_RNA) where: Base-Base interactions energy: -250.624 where: short stacking energy: -112.051 Base-Backbone interact. energy: -0.297 local terms energy: -137.035222 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -39.377 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: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -374.341714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.341714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.341714 (E_RNA) where: Base-Base interactions energy: -259.196 where: short stacking energy: -112.805 Base-Backbone interact. energy: -0.001 local terms energy: -115.144652 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -32.548 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: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -374.479489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.479489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.479489 (E_RNA) where: Base-Base interactions energy: -255.680 where: short stacking energy: -109.990 Base-Backbone interact. energy: -0.168 local terms energy: -118.632328 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -17.982 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: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -318.995109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.995109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.995109 (E_RNA) where: Base-Base interactions energy: -221.958 where: short stacking energy: -85.387 Base-Backbone interact. energy: -3.541 local terms energy: -93.496480 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -27.596 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: 299 Temperature: 1.200000 Total energy: -247.953231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.953231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.953231 (E_RNA) where: Base-Base interactions energy: -151.682 where: short stacking energy: -74.999 Base-Backbone interact. energy: -0.212 local terms energy: -96.059539 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -122.266402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.266402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.266402 (E_RNA) where: Base-Base interactions energy: -44.885 where: short stacking energy: -44.885 Base-Backbone interact. energy: 1.618 local terms energy: -78.999854 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -294.679041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.679041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.679041 (E_RNA) where: Base-Base interactions energy: -204.587 where: short stacking energy: -79.091 Base-Backbone interact. energy: -0.331 local terms energy: -89.761176 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -21.175 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: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -114.210290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.210290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.210290 (E_RNA) where: Base-Base interactions energy: -44.007 where: short stacking energy: -44.007 Base-Backbone interact. energy: -0.480 local terms energy: -69.722954 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: 2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -394.000111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.000111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.000111 (E_RNA) where: Base-Base interactions energy: -266.586 where: short stacking energy: -119.630 Base-Backbone interact. energy: 0.018 local terms energy: -127.432249 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -355.377707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.377707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.377707 (E_RNA) where: Base-Base interactions energy: -247.783 where: short stacking energy: -95.768 Base-Backbone interact. energy: -1.709 local terms energy: -105.885552 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -375.392251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.392251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.392251 (E_RNA) where: Base-Base interactions energy: -252.115 where: short stacking energy: -113.529 Base-Backbone interact. energy: -0.409 local terms energy: -122.868150 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -31.998 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: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -367.814958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.814958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.814958 (E_RNA) where: Base-Base interactions energy: -247.091 where: short stacking energy: -116.514 Base-Backbone interact. energy: -0.486 local terms energy: -120.237748 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -33.785 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: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -372.223087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.223087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.223087 (E_RNA) where: Base-Base interactions energy: -249.639 where: short stacking energy: -117.825 Base-Backbone interact. energy: -0.656 local terms energy: -121.928187 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -308.011769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.011769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.011769 (E_RNA) where: Base-Base interactions energy: -209.644 where: short stacking energy: -93.909 Base-Backbone interact. energy: -0.127 local terms energy: -98.241191 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -250.199476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.199476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.199476 (E_RNA) where: Base-Base interactions energy: -164.608 where: short stacking energy: -74.720 Base-Backbone interact. energy: 2.343 local terms energy: -87.934930 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -15.675 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: 300 Temperature: 1.250000 Total energy: -111.906386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.906386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.906386 (E_RNA) where: Base-Base interactions energy: -42.038 where: short stacking energy: -42.038 Base-Backbone interact. energy: -0.298 local terms energy: -69.570709 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -12.201 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: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -285.226590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.226590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.226590 (E_RNA) where: Base-Base interactions energy: -191.133 where: short stacking energy: -73.624 Base-Backbone interact. energy: -0.418 local terms energy: -93.674887 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -101.716231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.716231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.716231 (E_RNA) where: Base-Base interactions energy: -32.977 where: short stacking energy: -32.977 Base-Backbone interact. energy: -0.275 local terms energy: -68.463959 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: 1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -387.880152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.880152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.880152 (E_RNA) where: Base-Base interactions energy: -266.674 where: short stacking energy: -117.266 Base-Backbone interact. energy: -0.002 local terms energy: -121.204785 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -21.381 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: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -383.972374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.972374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.972374 (E_RNA) where: Base-Base interactions energy: -269.616 where: short stacking energy: -120.497 Base-Backbone interact. energy: -0.218 local terms energy: -114.138438 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -36.415 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: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -347.370748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.370748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.370748 (E_RNA) where: Base-Base interactions energy: -245.090 where: short stacking energy: -99.932 Base-Backbone interact. energy: 2.072 local terms energy: -104.352731 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -357.315089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.315089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.315089 (E_RNA) where: Base-Base interactions energy: -246.245 where: short stacking energy: -101.868 Base-Backbone interact. energy: -0.012 local terms energy: -111.057971 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -361.122999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.122999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.122999 (E_RNA) where: Base-Base interactions energy: -249.381 where: short stacking energy: -110.070 Base-Backbone interact. energy: -0.722 local terms energy: -111.019785 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -296.247384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.247384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.247384 (E_RNA) where: Base-Base interactions energy: -205.640 where: short stacking energy: -79.759 Base-Backbone interact. energy: -0.136 local terms energy: -90.471407 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -301.036897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.036897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.036897 (E_RNA) where: Base-Base interactions energy: -206.696 where: short stacking energy: -90.647 Base-Backbone interact. energy: -0.068 local terms energy: -94.272887 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -290.983676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.983676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.983676 (E_RNA) where: Base-Base interactions energy: -209.377 where: short stacking energy: -80.150 Base-Backbone interact. energy: 0.343 local terms energy: -81.949987 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -111.514127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.514127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.514127 (E_RNA) where: Base-Base interactions energy: -32.816 where: short stacking energy: -30.883 Base-Backbone interact. energy: -0.115 local terms energy: -78.583300 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -106.274742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.274742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.274742 (E_RNA) where: Base-Base interactions energy: -39.830 where: short stacking energy: -37.290 Base-Backbone interact. energy: -0.386 local terms energy: -66.058859 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -405.794572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.794572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.794572 (E_RNA) where: Base-Base interactions energy: -277.686 where: short stacking energy: -123.226 Base-Backbone interact. energy: -0.000 local terms energy: -128.108126 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -37.382 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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -391.731231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.731231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.731231 (E_RNA) where: Base-Base interactions energy: -265.267 where: short stacking energy: -124.988 Base-Backbone interact. energy: -0.097 local terms energy: -126.366918 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -377.489835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.489835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.489835 (E_RNA) where: Base-Base interactions energy: -259.757 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.003 local terms energy: -117.729810 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -327.999529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.999529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.999529 (E_RNA) where: Base-Base interactions energy: -229.714 where: short stacking energy: -96.987 Base-Backbone interact. energy: -0.120 local terms energy: -98.164944 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -333.039834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.039834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.039834 (E_RNA) where: Base-Base interactions energy: -227.238 where: short stacking energy: -93.833 Base-Backbone interact. energy: -0.015 local terms energy: -105.787598 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -277.857665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.857665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.857665 (E_RNA) where: Base-Base interactions energy: -193.133 where: short stacking energy: -80.698 Base-Backbone interact. energy: 0.004 local terms energy: -84.728712 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -305.632088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.632088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.632088 (E_RNA) where: Base-Base interactions energy: -203.693 where: short stacking energy: -87.062 Base-Backbone interact. energy: 0.553 local terms energy: -102.492514 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -308.853307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.853307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.853307 (E_RNA) where: Base-Base interactions energy: -211.103 where: short stacking energy: -77.624 Base-Backbone interact. energy: -0.050 local terms energy: -97.699906 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -122.762221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.762221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.762221 (E_RNA) where: Base-Base interactions energy: -61.419 where: short stacking energy: -31.653 Base-Backbone interact. energy: 2.361 local terms energy: -63.704467 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: 4.011 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: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -104.248398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.248398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.248398 (E_RNA) where: Base-Base interactions energy: -35.711 where: short stacking energy: -28.031 Base-Backbone interact. energy: 1.151 local terms energy: -69.689088 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: 0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -395.986040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.986040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.986040 (E_RNA) where: Base-Base interactions energy: -269.736 where: short stacking energy: -120.663 Base-Backbone interact. energy: -0.125 local terms energy: -126.125939 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -19.293 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: 303 Temperature: 0.950000 Total energy: -388.588741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.588741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.588741 (E_RNA) where: Base-Base interactions energy: -267.910 where: short stacking energy: -122.275 Base-Backbone interact. energy: 0.591 local terms energy: -121.269276 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -374.251524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.251524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.251524 (E_RNA) where: Base-Base interactions energy: -248.270 where: short stacking energy: -107.488 Base-Backbone interact. energy: -0.447 local terms energy: -125.534408 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -331.244521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.244521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.244521 (E_RNA) where: Base-Base interactions energy: -220.133 where: short stacking energy: -97.372 Base-Backbone interact. energy: -0.172 local terms energy: -110.939530 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -322.731056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.731056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.731056 (E_RNA) where: Base-Base interactions energy: -226.509 where: short stacking energy: -83.441 Base-Backbone interact. energy: -0.044 local terms energy: -96.177696 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -332.890738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.890738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.890738 (E_RNA) where: Base-Base interactions energy: -231.264 where: short stacking energy: -96.783 Base-Backbone interact. energy: -0.507 local terms energy: -101.119667 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -18.771 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: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -287.659794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.659794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.659794 (E_RNA) where: Base-Base interactions energy: -188.270 where: short stacking energy: -88.400 Base-Backbone interact. energy: 0.152 local terms energy: -99.541968 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -17.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -289.043870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.043870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.043870 (E_RNA) where: Base-Base interactions energy: -197.880 where: short stacking energy: -70.637 Base-Backbone interact. energy: -0.260 local terms energy: -90.903642 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -119.327133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.327133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.327133 (E_RNA) where: Base-Base interactions energy: -39.286 where: short stacking energy: -23.741 Base-Backbone interact. energy: -1.133 local terms energy: -78.907777 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -107.844714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.844714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.844714 (E_RNA) where: Base-Base interactions energy: -44.894 where: short stacking energy: -37.858 Base-Backbone interact. energy: -0.570 local terms energy: -62.380217 where: bonds (distance) C4'-P energy: -10.389 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: 1.865 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: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -397.505770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.505770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.505770 (E_RNA) where: Base-Base interactions energy: -262.960 where: short stacking energy: -118.596 Base-Backbone interact. energy: -0.000 local terms energy: -134.545403 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -388.961390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.961390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.961390 (E_RNA) where: Base-Base interactions energy: -270.634 where: short stacking energy: -117.932 Base-Backbone interact. energy: -0.215 local terms energy: -118.111971 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -368.677048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.677048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.677048 (E_RNA) where: Base-Base interactions energy: -247.545 where: short stacking energy: -110.860 Base-Backbone interact. energy: -0.014 local terms energy: -121.117739 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -35.863 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: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -327.137351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.137351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.137351 (E_RNA) where: Base-Base interactions energy: -213.792 where: short stacking energy: -103.678 Base-Backbone interact. energy: 0.220 local terms energy: -113.565354 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -344.269149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.269149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.269149 (E_RNA) where: Base-Base interactions energy: -245.028 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.354 local terms energy: -98.887059 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -310.087222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.087222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.087222 (E_RNA) where: Base-Base interactions energy: -215.325 where: short stacking energy: -89.791 Base-Backbone interact. energy: -0.352 local terms energy: -94.409892 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -22.922 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: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -302.709128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.709128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.709128 (E_RNA) where: Base-Base interactions energy: -205.670 where: short stacking energy: -90.707 Base-Backbone interact. energy: -0.000 local terms energy: -97.039397 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -275.490793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.490793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.490793 (E_RNA) where: Base-Base interactions energy: -180.929 where: short stacking energy: -80.071 Base-Backbone interact. energy: -0.505 local terms energy: -94.056699 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -23.221 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: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -123.299517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.299517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.299517 (E_RNA) where: Base-Base interactions energy: -55.008 where: short stacking energy: -51.992 Base-Backbone interact. energy: -0.554 local terms energy: -67.737395 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -3.421 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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -112.702623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.702623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.702623 (E_RNA) where: Base-Base interactions energy: -39.242 where: short stacking energy: -35.942 Base-Backbone interact. energy: -0.125 local terms energy: -73.335709 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -14.331 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: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -396.077055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.077055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.077055 (E_RNA) where: Base-Base interactions energy: -264.934 where: short stacking energy: -111.679 Base-Backbone interact. energy: -0.160 local terms energy: -130.982254 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -384.838082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.838082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.838082 (E_RNA) where: Base-Base interactions energy: -260.238 where: short stacking energy: -119.598 Base-Backbone interact. energy: -0.025 local terms energy: -124.575301 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -38.057 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: 305 Temperature: 1.000000 Total energy: -383.341196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.341196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.341196 (E_RNA) where: Base-Base interactions energy: -261.539 where: short stacking energy: -113.379 Base-Backbone interact. energy: -0.055 local terms energy: -121.747158 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -13.998 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: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -372.936054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.936054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.936054 (E_RNA) where: Base-Base interactions energy: -254.837 where: short stacking energy: -119.557 Base-Backbone interact. energy: -0.120 local terms energy: -117.979075 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -324.067540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.067540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.067540 (E_RNA) where: Base-Base interactions energy: -209.656 where: short stacking energy: -91.439 Base-Backbone interact. energy: -0.739 local terms energy: -113.671952 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -18.000 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: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -307.375854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.375854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.375854 (E_RNA) where: Base-Base interactions energy: -213.052 where: short stacking energy: -87.862 Base-Backbone interact. energy: -1.098 local terms energy: -93.226201 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -303.676995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.676995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.676995 (E_RNA) where: Base-Base interactions energy: -201.367 where: short stacking energy: -81.477 Base-Backbone interact. energy: -0.400 local terms energy: -101.909847 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -22.650 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: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -290.706100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.706100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.706100 (E_RNA) where: Base-Base interactions energy: -195.734 where: short stacking energy: -85.821 Base-Backbone interact. energy: -0.249 local terms energy: -94.722486 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -15.188 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: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -116.737210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.737210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.737210 (E_RNA) where: Base-Base interactions energy: -33.246 where: short stacking energy: -34.046 Base-Backbone interact. energy: -0.649 local terms energy: -82.841874 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -103.226673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.226673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226673 (E_RNA) where: Base-Base interactions energy: -38.113 where: short stacking energy: -37.887 Base-Backbone interact. energy: 0.296 local terms energy: -65.410059 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -10.628 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: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -389.134739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.134739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.134739 (E_RNA) where: Base-Base interactions energy: -264.062 where: short stacking energy: -119.740 Base-Backbone interact. energy: -0.267 local terms energy: -124.804887 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -391.635736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.635736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.635736 (E_RNA) where: Base-Base interactions energy: -259.906 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.006 local terms energy: -131.723891 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -382.606927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.606927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.606927 (E_RNA) where: Base-Base interactions energy: -255.334 where: short stacking energy: -117.244 Base-Backbone interact. energy: -0.001 local terms energy: -127.272166 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -35.821 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: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -361.305616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.305616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.305616 (E_RNA) where: Base-Base interactions energy: -250.033 where: short stacking energy: -109.696 Base-Backbone interact. energy: -0.103 local terms energy: -111.170144 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -34.495 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: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -330.479986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.479986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.479986 (E_RNA) where: Base-Base interactions energy: -215.824 where: short stacking energy: -104.076 Base-Backbone interact. energy: -0.362 local terms energy: -114.293358 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -32.396 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -330.252044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.252044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.252044 (E_RNA) where: Base-Base interactions energy: -223.329 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.216 local terms energy: -106.707145 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -294.381499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.381499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.381499 (E_RNA) where: Base-Base interactions energy: -193.126 where: short stacking energy: -76.763 Base-Backbone interact. energy: -0.153 local terms energy: -101.102279 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -20.181 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -295.267806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.267806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.267806 (E_RNA) where: Base-Base interactions energy: -200.767 where: short stacking energy: -78.091 Base-Backbone interact. energy: -0.559 local terms energy: -93.941217 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -17.042 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: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -103.913532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.913532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.913532 (E_RNA) where: Base-Base interactions energy: -36.541 where: short stacking energy: -28.479 Base-Backbone interact. energy: -0.245 local terms energy: -67.127817 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: 6.611 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: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -109.156814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.156814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.156814 (E_RNA) where: Base-Base interactions energy: -41.946 where: short stacking energy: -24.013 Base-Backbone interact. energy: -0.319 local terms energy: -66.891273 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: 5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -390.127747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.127747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.127747 (E_RNA) where: Base-Base interactions energy: -276.584 where: short stacking energy: -120.009 Base-Backbone interact. energy: -0.048 local terms energy: -113.496005 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -385.135395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.135395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.135395 (E_RNA) where: Base-Base interactions energy: -266.595 where: short stacking energy: -121.177 Base-Backbone interact. energy: -0.002 local terms energy: -118.538792 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -379.918168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.918168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.918168 (E_RNA) where: Base-Base interactions energy: -263.222 where: short stacking energy: -115.689 Base-Backbone interact. energy: 0.530 local terms energy: -117.226726 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -329.098572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.098572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.098572 (E_RNA) where: Base-Base interactions energy: -218.992 where: short stacking energy: -93.486 Base-Backbone interact. energy: -0.423 local terms energy: -109.683510 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -365.856092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.856092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.856092 (E_RNA) where: Base-Base interactions energy: -250.074 where: short stacking energy: -114.773 Base-Backbone interact. energy: -0.006 local terms energy: -115.775976 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -318.460172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.460172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.460172 (E_RNA) where: Base-Base interactions energy: -220.503 where: short stacking energy: -93.513 Base-Backbone interact. energy: -1.097 local terms energy: -96.859939 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -14.161 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: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -287.421256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.421256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.421256 (E_RNA) where: Base-Base interactions energy: -197.761 where: short stacking energy: -83.380 Base-Backbone interact. energy: -0.139 local terms energy: -89.522207 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -299.004115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.004115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.004115 (E_RNA) where: Base-Base interactions energy: -204.229 where: short stacking energy: -85.490 Base-Backbone interact. energy: -0.110 local terms energy: -94.664357 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -118.383865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.383865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.383865 (E_RNA) where: Base-Base interactions energy: -46.155 where: short stacking energy: -36.424 Base-Backbone interact. energy: -0.197 local terms energy: -72.031728 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: 2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -106.407874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.407874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.407874 (E_RNA) where: Base-Base interactions energy: -33.180 where: short stacking energy: -26.589 Base-Backbone interact. energy: -0.177 local terms energy: -73.049978 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: 4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -395.269266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.269266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.269266 (E_RNA) where: Base-Base interactions energy: -264.243 where: short stacking energy: -123.239 Base-Backbone interact. energy: -0.023 local terms energy: -131.003465 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -382.466938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.466938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.466938 (E_RNA) where: Base-Base interactions energy: -256.420 where: short stacking energy: -119.549 Base-Backbone interact. energy: -0.014 local terms energy: -126.032705 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -15.644 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: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -379.574776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.574776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.574776 (E_RNA) where: Base-Base interactions energy: -263.721 where: short stacking energy: -111.469 Base-Backbone interact. energy: -0.044 local terms energy: -115.810403 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -321.876130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.876130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.876130 (E_RNA) where: Base-Base interactions energy: -201.839 where: short stacking energy: -88.673 Base-Backbone interact. energy: 0.275 local terms energy: -120.311759 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -363.056491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.056491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.056491 (E_RNA) where: Base-Base interactions energy: -258.037 where: short stacking energy: -120.656 Base-Backbone interact. energy: -0.249 local terms energy: -104.770515 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -312.797249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.797249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.797249 (E_RNA) where: Base-Base interactions energy: -205.426 where: short stacking energy: -91.500 Base-Backbone interact. energy: -0.008 local terms energy: -107.362813 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -325.701834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.701834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.701834 (E_RNA) where: Base-Base interactions energy: -225.050 where: short stacking energy: -100.534 Base-Backbone interact. energy: 0.173 local terms energy: -100.825714 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -23.565 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: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -295.021250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.021250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.021250 (E_RNA) where: Base-Base interactions energy: -202.927 where: short stacking energy: -84.637 Base-Backbone interact. energy: -0.080 local terms energy: -92.014392 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -23.465 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: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -109.723460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.723460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.723460 (E_RNA) where: Base-Base interactions energy: -38.228 where: short stacking energy: -36.626 Base-Backbone interact. energy: -0.282 local terms energy: -71.213730 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -109.291349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.291349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.291349 (E_RNA) where: Base-Base interactions energy: -39.517 where: short stacking energy: -36.218 Base-Backbone interact. energy: -0.656 local terms energy: -69.118309 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -9.015 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -396.432149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.432149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.432149 (E_RNA) where: Base-Base interactions energy: -271.325 where: short stacking energy: -128.144 Base-Backbone interact. energy: -0.284 local terms energy: -124.823368 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -380.699433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.699433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.699433 (E_RNA) where: Base-Base interactions energy: -258.647 where: short stacking energy: -111.957 Base-Backbone interact. energy: -0.107 local terms energy: -121.945848 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -374.736384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.736384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.736384 (E_RNA) where: Base-Base interactions energy: -253.969 where: short stacking energy: -111.308 Base-Backbone interact. energy: -0.060 local terms energy: -120.707367 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -371.196244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.196244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.196244 (E_RNA) where: Base-Base interactions energy: -252.017 where: short stacking energy: -112.913 Base-Backbone interact. energy: -0.000 local terms energy: -119.178907 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -311.269274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.269274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.269274 (E_RNA) where: Base-Base interactions energy: -203.519 where: short stacking energy: -90.309 Base-Backbone interact. energy: -0.015 local terms energy: -107.736082 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -312.476623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.476623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.476623 (E_RNA) where: Base-Base interactions energy: -207.098 where: short stacking energy: -91.063 Base-Backbone interact. energy: -0.501 local terms energy: -104.877646 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -28.985 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: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -303.561958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.561958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.561958 (E_RNA) where: Base-Base interactions energy: -205.566 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.965 local terms energy: -97.030539 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -23.020 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: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -282.884236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.884236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.884236 (E_RNA) where: Base-Base interactions energy: -200.974 where: short stacking energy: -91.133 Base-Backbone interact. energy: -0.185 local terms energy: -81.724924 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -20.595 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: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -111.702215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.702215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.702215 (E_RNA) where: Base-Base interactions energy: -43.896 where: short stacking energy: -37.354 Base-Backbone interact. energy: 1.260 local terms energy: -69.065934 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -0.145 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: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -112.702725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.702725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.702725 (E_RNA) where: Base-Base interactions energy: -44.797 where: short stacking energy: -43.564 Base-Backbone interact. energy: -0.425 local terms energy: -67.480844 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: 1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -393.352580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.352580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.352580 (E_RNA) where: Base-Base interactions energy: -266.206 where: short stacking energy: -127.322 Base-Backbone interact. energy: -0.152 local terms energy: -126.993699 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -382.900404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.900404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.900404 (E_RNA) where: Base-Base interactions energy: -269.770 where: short stacking energy: -119.736 Base-Backbone interact. energy: -0.239 local terms energy: -112.891369 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -371.568019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.568019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.568019 (E_RNA) where: Base-Base interactions energy: -248.188 where: short stacking energy: -107.928 Base-Backbone interact. energy: -0.077 local terms energy: -123.302138 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -33.603 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: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -363.087865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.087865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.087865 (E_RNA) where: Base-Base interactions energy: -250.542 where: short stacking energy: -112.409 Base-Backbone interact. energy: -0.724 local terms energy: -111.822044 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -14.222 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: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -329.211483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.211483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.211483 (E_RNA) where: Base-Base interactions energy: -215.641 where: short stacking energy: -104.695 Base-Backbone interact. energy: -0.021 local terms energy: -113.549612 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -31.686 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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -323.868903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.868903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.868903 (E_RNA) where: Base-Base interactions energy: -215.765 where: short stacking energy: -82.563 Base-Backbone interact. energy: -0.601 local terms energy: -107.503558 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -287.339340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.339340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.339340 (E_RNA) where: Base-Base interactions energy: -193.620 where: short stacking energy: -77.835 Base-Backbone interact. energy: -0.429 local terms energy: -93.290621 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -12.033 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -289.422153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.422153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.422153 (E_RNA) where: Base-Base interactions energy: -186.397 where: short stacking energy: -85.463 Base-Backbone interact. energy: -0.250 local terms energy: -102.774497 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -27.397 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -125.039132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.039132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.039132 (E_RNA) where: Base-Base interactions energy: -55.371 where: short stacking energy: -41.839 Base-Backbone interact. energy: -0.434 local terms energy: -69.233548 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -109.310294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.310294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.310294 (E_RNA) where: Base-Base interactions energy: -50.115 where: short stacking energy: -44.010 Base-Backbone interact. energy: 0.188 local terms energy: -59.383113 where: bonds (distance) C4'-P energy: -9.911 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: 0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -392.514147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.514147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.514147 (E_RNA) where: Base-Base interactions energy: -262.741 where: short stacking energy: -109.869 Base-Backbone interact. energy: -2.371 local terms energy: -127.402502 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -388.261518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.261518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.261518 (E_RNA) where: Base-Base interactions energy: -263.169 where: short stacking energy: -113.835 Base-Backbone interact. energy: -0.000 local terms energy: -125.092148 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -376.502458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.502458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.502458 (E_RNA) where: Base-Base interactions energy: -255.812 where: short stacking energy: -114.480 Base-Backbone interact. energy: -0.089 local terms energy: -120.602195 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -375.624520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.624520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.624520 (E_RNA) where: Base-Base interactions energy: -261.223 where: short stacking energy: -115.600 Base-Backbone interact. energy: -0.008 local terms energy: -114.393962 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -36.938 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: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -318.004798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.004798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.004798 (E_RNA) where: Base-Base interactions energy: -213.279 where: short stacking energy: -94.942 Base-Backbone interact. energy: -0.683 local terms energy: -104.043463 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -26.904 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: 311 Temperature: 1.150000 Total energy: -293.651738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.651738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.651738 (E_RNA) where: Base-Base interactions energy: -197.138 where: short stacking energy: -68.086 Base-Backbone interact. energy: 0.857 local terms energy: -97.370529 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -300.764093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.764093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.764093 (E_RNA) where: Base-Base interactions energy: -201.915 where: short stacking energy: -86.433 Base-Backbone interact. energy: -0.062 local terms energy: -98.787253 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -305.107650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.107650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.107650 (E_RNA) where: Base-Base interactions energy: -216.477 where: short stacking energy: -88.057 Base-Backbone interact. energy: -0.120 local terms energy: -88.510613 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -123.877902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.877902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.877902 (E_RNA) where: Base-Base interactions energy: -51.049 where: short stacking energy: -40.434 Base-Backbone interact. energy: -0.095 local terms energy: -72.733737 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -122.691456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.691456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.691456 (E_RNA) where: Base-Base interactions energy: -52.169 where: short stacking energy: -41.680 Base-Backbone interact. energy: -0.133 local terms energy: -70.389423 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -8.716 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: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -391.062542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.062542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.062542 (E_RNA) where: Base-Base interactions energy: -265.987 where: short stacking energy: -112.264 Base-Backbone interact. energy: -0.420 local terms energy: -124.655388 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -37.161 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -377.651237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.651237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.651237 (E_RNA) where: Base-Base interactions energy: -260.106 where: short stacking energy: -112.913 Base-Backbone interact. energy: -0.579 local terms energy: -116.966687 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -378.418760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.418760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.418760 (E_RNA) where: Base-Base interactions energy: -256.003 where: short stacking energy: -118.786 Base-Backbone interact. energy: -0.007 local terms energy: -122.408392 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -349.101770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.101770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.101770 (E_RNA) where: Base-Base interactions energy: -230.382 where: short stacking energy: -102.957 Base-Backbone interact. energy: -0.171 local terms energy: -118.548949 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -310.992609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.992609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.992609 (E_RNA) where: Base-Base interactions energy: -206.251 where: short stacking energy: -93.960 Base-Backbone interact. energy: -1.173 local terms energy: -103.568867 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -308.492162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.492162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.492162 (E_RNA) where: Base-Base interactions energy: -204.341 where: short stacking energy: -82.155 Base-Backbone interact. energy: -0.059 local terms energy: -104.092513 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -22.292 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: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -312.473527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.473527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.473527 (E_RNA) where: Base-Base interactions energy: -220.006 where: short stacking energy: -89.802 Base-Backbone interact. energy: -0.110 local terms energy: -92.357222 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -296.294620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.294620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.294620 (E_RNA) where: Base-Base interactions energy: -210.226 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.183 local terms energy: -85.886043 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -115.959825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.959825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.959825 (E_RNA) where: Base-Base interactions energy: -37.760 where: short stacking energy: -32.355 Base-Backbone interact. energy: 0.415 local terms energy: -78.615396 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -16.226 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: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -103.555818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.555818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.555818 (E_RNA) where: Base-Base interactions energy: -47.068 where: short stacking energy: -39.359 Base-Backbone interact. energy: 1.612 local terms energy: -58.100497 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -388.981308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.981308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.981308 (E_RNA) where: Base-Base interactions energy: -260.793 where: short stacking energy: -118.599 Base-Backbone interact. energy: -1.267 local terms energy: -126.921788 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -385.949376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.949376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.949376 (E_RNA) where: Base-Base interactions energy: -263.610 where: short stacking energy: -120.655 Base-Backbone interact. energy: -0.084 local terms energy: -122.255383 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -16.511 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: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -369.965222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.965222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.965222 (E_RNA) where: Base-Base interactions energy: -253.704 where: short stacking energy: -108.852 Base-Backbone interact. energy: -0.028 local terms energy: -116.233063 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -35.491 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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -307.507509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.507509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.507509 (E_RNA) where: Base-Base interactions energy: -204.886 where: short stacking energy: -92.873 Base-Backbone interact. energy: 1.992 local terms energy: -104.614122 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -361.416961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.416961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.416961 (E_RNA) where: Base-Base interactions energy: -251.352 where: short stacking energy: -107.940 Base-Backbone interact. energy: -0.042 local terms energy: -110.023150 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -321.718981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.718981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.718981 (E_RNA) where: Base-Base interactions energy: -203.644 where: short stacking energy: -92.208 Base-Backbone interact. energy: -0.009 local terms energy: -118.065759 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -16.818 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: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -317.987534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.987534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.987534 (E_RNA) where: Base-Base interactions energy: -212.764 where: short stacking energy: -89.361 Base-Backbone interact. energy: -0.005 local terms energy: -105.219179 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -275.004727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.004727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.004727 (E_RNA) where: Base-Base interactions energy: -172.004 where: short stacking energy: -74.028 Base-Backbone interact. energy: -0.296 local terms energy: -102.704953 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -112.202185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.202185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.202185 (E_RNA) where: Base-Base interactions energy: -46.739 where: short stacking energy: -39.154 Base-Backbone interact. energy: 0.766 local terms energy: -66.228764 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -0.075 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: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -105.022186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.022186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.022186 (E_RNA) where: Base-Base interactions energy: -33.006 where: short stacking energy: -33.006 Base-Backbone interact. energy: -0.448 local terms energy: -71.568626 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -383.799886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.799886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.799886 (E_RNA) where: Base-Base interactions energy: -257.212 where: short stacking energy: -114.615 Base-Backbone interact. energy: -0.213 local terms energy: -126.375444 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -375.491246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.491246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.491246 (E_RNA) where: Base-Base interactions energy: -241.951 where: short stacking energy: -114.172 Base-Backbone interact. energy: -1.204 local terms energy: -132.336553 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -322.345306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.345306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.345306 (E_RNA) where: Base-Base interactions energy: -213.530 where: short stacking energy: -95.027 Base-Backbone interact. energy: -0.163 local terms energy: -108.652446 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -355.481745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.481745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.481745 (E_RNA) where: Base-Base interactions energy: -233.998 where: short stacking energy: -104.857 Base-Backbone interact. energy: -2.024 local terms energy: -119.459808 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -37.790 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: 314 Temperature: 1.100000 Total energy: -342.712598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.712598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.712598 (E_RNA) where: Base-Base interactions energy: -238.599 where: short stacking energy: -100.450 Base-Backbone interact. energy: -0.074 local terms energy: -104.039347 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -30.171 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: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -348.397105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.397105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.397105 (E_RNA) where: Base-Base interactions energy: -236.552 where: short stacking energy: -106.088 Base-Backbone interact. energy: -0.418 local terms energy: -111.426518 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -305.265506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.265506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.265506 (E_RNA) where: Base-Base interactions energy: -206.201 where: short stacking energy: -85.542 Base-Backbone interact. energy: -0.786 local terms energy: -98.278612 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -271.017578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.017578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.017578 (E_RNA) where: Base-Base interactions energy: -180.531 where: short stacking energy: -73.536 Base-Backbone interact. energy: -1.135 local terms energy: -89.351073 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -19.591 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: 314 Temperature: 1.300000 Total energy: -105.333358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.333358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.333358 (E_RNA) where: Base-Base interactions energy: -43.315 where: short stacking energy: -41.288 Base-Backbone interact. energy: -1.755 local terms energy: -60.263245 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: -4.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -111.097480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.097480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.097480 (E_RNA) where: Base-Base interactions energy: -45.701 where: short stacking energy: -45.701 Base-Backbone interact. energy: -0.372 local terms energy: -65.024524 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -384.610040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.610040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.610040 (E_RNA) where: Base-Base interactions energy: -257.894 where: short stacking energy: -118.544 Base-Backbone interact. energy: -0.596 local terms energy: -126.119602 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -32.702 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: 315 Temperature: 0.950000 Total energy: -388.856694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.856694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.856694 (E_RNA) where: Base-Base interactions energy: -260.568 where: short stacking energy: -114.512 Base-Backbone interact. energy: 0.689 local terms energy: -128.977352 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -329.453532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.453532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.453532 (E_RNA) where: Base-Base interactions energy: -211.172 where: short stacking energy: -98.247 Base-Backbone interact. energy: -0.213 local terms energy: -118.068719 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -365.839823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.839823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.839823 (E_RNA) where: Base-Base interactions energy: -249.483 where: short stacking energy: -115.290 Base-Backbone interact. energy: -0.049 local terms energy: -116.307790 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -352.228138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.228138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.228138 (E_RNA) where: Base-Base interactions energy: -237.558 where: short stacking energy: -96.958 Base-Backbone interact. energy: -0.038 local terms energy: -114.632454 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -347.437055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.437055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.437055 (E_RNA) where: Base-Base interactions energy: -243.921 where: short stacking energy: -103.548 Base-Backbone interact. energy: -1.048 local terms energy: -102.468610 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -32.508 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: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -301.021465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.021465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.021465 (E_RNA) where: Base-Base interactions energy: -209.152 where: short stacking energy: -91.922 Base-Backbone interact. energy: -0.162 local terms energy: -91.707178 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -293.602919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.602919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.602919 (E_RNA) where: Base-Base interactions energy: -184.466 where: short stacking energy: -80.695 Base-Backbone interact. energy: -0.826 local terms energy: -108.310679 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -124.653061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.653061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.653061 (E_RNA) where: Base-Base interactions energy: -54.870 where: short stacking energy: -27.488 Base-Backbone interact. energy: -1.168 local terms energy: -68.615277 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: 5.115 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: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -112.639997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.639997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.639997 (E_RNA) where: Base-Base interactions energy: -39.873 where: short stacking energy: -21.563 Base-Backbone interact. energy: -0.468 local terms energy: -72.298908 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: 7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -392.970163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.970163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.970163 (E_RNA) where: Base-Base interactions energy: -263.947 where: short stacking energy: -119.218 Base-Backbone interact. energy: 0.204 local terms energy: -129.227262 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -19.104 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -380.656827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.656827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.656827 (E_RNA) where: Base-Base interactions energy: -255.494 where: short stacking energy: -112.224 Base-Backbone interact. energy: -0.004 local terms energy: -125.157934 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -384.207227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.207227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.207227 (E_RNA) where: Base-Base interactions energy: -258.606 where: short stacking energy: -117.436 Base-Backbone interact. energy: -0.240 local terms energy: -125.361569 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -36.500 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -331.161853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.161853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.161853 (E_RNA) where: Base-Base interactions energy: -216.241 where: short stacking energy: -101.766 Base-Backbone interact. energy: -0.153 local terms energy: -114.767236 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -355.810060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.810060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.810060 (E_RNA) where: Base-Base interactions energy: -245.219 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.098 local terms energy: -110.492766 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -33.549 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -331.783463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.783463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.783463 (E_RNA) where: Base-Base interactions energy: -216.791 where: short stacking energy: -98.471 Base-Backbone interact. energy: -0.029 local terms energy: -114.963659 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -296.262109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.262109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.262109 (E_RNA) where: Base-Base interactions energy: -186.695 where: short stacking energy: -82.820 Base-Backbone interact. energy: -0.184 local terms energy: -109.383631 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -278.332418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.332418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.332418 (E_RNA) where: Base-Base interactions energy: -189.367 where: short stacking energy: -73.780 Base-Backbone interact. energy: -0.170 local terms energy: -88.795690 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -23.427 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: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -111.930720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.930720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.930720 (E_RNA) where: Base-Base interactions energy: -38.041 where: short stacking energy: -37.673 Base-Backbone interact. energy: 1.858 local terms energy: -75.748519 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -104.436872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.436872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.436872 (E_RNA) where: Base-Base interactions energy: -38.405 where: short stacking energy: -12.437 Base-Backbone interact. energy: -0.411 local terms energy: -65.620718 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: 3.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -394.858093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.858093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.858093 (E_RNA) where: Base-Base interactions energy: -269.357 where: short stacking energy: -126.842 Base-Backbone interact. energy: -0.044 local terms energy: -125.457641 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -386.971197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.971197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.971197 (E_RNA) where: Base-Base interactions energy: -273.248 where: short stacking energy: -121.400 Base-Backbone interact. energy: -0.846 local terms energy: -112.877284 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -35.446 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: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -371.666001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.666001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.666001 (E_RNA) where: Base-Base interactions energy: -246.856 where: short stacking energy: -107.194 Base-Backbone interact. energy: -0.613 local terms energy: -124.197396 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -34.281 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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -340.045637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.045637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.045637 (E_RNA) where: Base-Base interactions energy: -234.861 where: short stacking energy: -94.746 Base-Backbone interact. energy: -0.499 local terms energy: -104.685933 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -29.010 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: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -343.777072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.777072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.777072 (E_RNA) where: Base-Base interactions energy: -235.559 where: short stacking energy: -101.548 Base-Backbone interact. energy: -0.918 local terms energy: -107.300247 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -322.309283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.309283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.309283 (E_RNA) where: Base-Base interactions energy: -214.616 where: short stacking energy: -84.714 Base-Backbone interact. energy: -0.738 local terms energy: -106.955370 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -306.023365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.023365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.023365 (E_RNA) where: Base-Base interactions energy: -212.064 where: short stacking energy: -85.136 Base-Backbone interact. energy: -0.007 local terms energy: -93.952642 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -28.924 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: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -276.319498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.319498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.319498 (E_RNA) where: Base-Base interactions energy: -190.147 where: short stacking energy: -80.717 Base-Backbone interact. energy: 0.670 local terms energy: -86.841645 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -121.276152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.276152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.276152 (E_RNA) where: Base-Base interactions energy: -44.631 where: short stacking energy: -42.129 Base-Backbone interact. energy: -0.071 local terms energy: -76.574273 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -8.118 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: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -111.138724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.138724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.138724 (E_RNA) where: Base-Base interactions energy: -43.002 where: short stacking energy: -34.177 Base-Backbone interact. energy: -0.952 local terms energy: -67.184342 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: 0.455 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: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -402.329555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.329555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.329555 (E_RNA) where: Base-Base interactions energy: -278.541 where: short stacking energy: -126.966 Base-Backbone interact. energy: -0.285 local terms energy: -123.503744 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -35.616 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: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -394.338551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.338551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.338551 (E_RNA) where: Base-Base interactions energy: -263.986 where: short stacking energy: -123.995 Base-Backbone interact. energy: -0.061 local terms energy: -130.291517 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -370.348598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.348598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.348598 (E_RNA) where: Base-Base interactions energy: -261.655 where: short stacking energy: -114.928 Base-Backbone interact. energy: 4.338 local terms energy: -113.031864 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -316.725622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.725622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.725622 (E_RNA) where: Base-Base interactions energy: -203.670 where: short stacking energy: -89.548 Base-Backbone interact. energy: -0.230 local terms energy: -112.825515 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -332.606062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.606062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.606062 (E_RNA) where: Base-Base interactions energy: -230.501 where: short stacking energy: -96.162 Base-Backbone interact. energy: -0.745 local terms energy: -101.360966 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -31.042 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: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -333.313069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.313069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.313069 (E_RNA) where: Base-Base interactions energy: -226.396 where: short stacking energy: -94.830 Base-Backbone interact. energy: -0.267 local terms energy: -106.650317 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -318.479467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.479467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.479467 (E_RNA) where: Base-Base interactions energy: -215.033 where: short stacking energy: -79.391 Base-Backbone interact. energy: -0.158 local terms energy: -103.288805 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -280.491822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.491822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.491822 (E_RNA) where: Base-Base interactions energy: -189.422 where: short stacking energy: -75.186 Base-Backbone interact. energy: -0.119 local terms energy: -90.951175 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -22.638 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: 318 Temperature: 1.300000 Total energy: -117.033136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.033136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.033136 (E_RNA) where: Base-Base interactions energy: -48.250 where: short stacking energy: -47.438 Base-Backbone interact. energy: 4.298 local terms energy: -73.080994 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -6.867 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: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -121.019189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.019189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.019189 (E_RNA) where: Base-Base interactions energy: -45.140 where: short stacking energy: -44.499 Base-Backbone interact. energy: 0.941 local terms energy: -76.819848 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -10.888 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -388.635950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.635950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.635950 (E_RNA) where: Base-Base interactions energy: -265.566 where: short stacking energy: -121.062 Base-Backbone interact. energy: -0.871 local terms energy: -122.198224 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.051 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: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -378.864501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.864501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.864501 (E_RNA) where: Base-Base interactions energy: -256.388 where: short stacking energy: -111.839 Base-Backbone interact. energy: 0.158 local terms energy: -122.634180 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -382.834520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.834520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.834520 (E_RNA) where: Base-Base interactions energy: -256.074 where: short stacking energy: -119.080 Base-Backbone interact. energy: -0.001 local terms energy: -126.759230 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -38.366 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -365.237494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.237494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.237494 (E_RNA) where: Base-Base interactions energy: -256.716 where: short stacking energy: -124.100 Base-Backbone interact. energy: -0.017 local terms energy: -108.504731 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -36.115 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: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -356.730953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.730953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.730953 (E_RNA) where: Base-Base interactions energy: -233.843 where: short stacking energy: -98.333 Base-Backbone interact. energy: -0.809 local terms energy: -122.078599 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -319.431109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.431109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.431109 (E_RNA) where: Base-Base interactions energy: -212.602 where: short stacking energy: -85.660 Base-Backbone interact. energy: -1.038 local terms energy: -105.791631 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -333.392823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.392823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.392823 (E_RNA) where: Base-Base interactions energy: -229.191 where: short stacking energy: -101.277 Base-Backbone interact. energy: -0.092 local terms energy: -104.109820 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -28.967 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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -253.318623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.318623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.318623 (E_RNA) where: Base-Base interactions energy: -172.897 where: short stacking energy: -69.037 Base-Backbone interact. energy: -0.520 local terms energy: -79.901253 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -117.477094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.477094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.477094 (E_RNA) where: Base-Base interactions energy: -36.985 where: short stacking energy: -36.985 Base-Backbone interact. energy: 0.120 local terms energy: -80.612092 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -106.451508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.451508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.451508 (E_RNA) where: Base-Base interactions energy: -37.299 where: short stacking energy: -33.435 Base-Backbone interact. energy: 0.750 local terms energy: -69.902246 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -13.703 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: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -393.570890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.570890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.570890 (E_RNA) where: Base-Base interactions energy: -272.847 where: short stacking energy: -118.844 Base-Backbone interact. energy: -0.735 local terms energy: -119.989432 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -388.436893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.436893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.436893 (E_RNA) where: Base-Base interactions energy: -256.848 where: short stacking energy: -121.447 Base-Backbone interact. energy: -0.030 local terms energy: -131.559026 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -346.136615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.136615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.136615 (E_RNA) where: Base-Base interactions energy: -227.997 where: short stacking energy: -95.111 Base-Backbone interact. energy: -0.078 local terms energy: -118.061196 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -15.367 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: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -379.570975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.570975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.570975 (E_RNA) where: Base-Base interactions energy: -263.484 where: short stacking energy: -117.950 Base-Backbone interact. energy: -0.016 local terms energy: -116.071576 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -16.995 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: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -354.081126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.081126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.081126 (E_RNA) where: Base-Base interactions energy: -235.364 where: short stacking energy: -91.069 Base-Backbone interact. energy: -0.079 local terms energy: -118.638740 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -31.491 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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -319.931025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.931025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.931025 (E_RNA) where: Base-Base interactions energy: -219.574 where: short stacking energy: -87.828 Base-Backbone interact. energy: -0.147 local terms energy: -100.210837 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -25.207 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: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -325.064079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.064079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.064079 (E_RNA) where: Base-Base interactions energy: -228.076 where: short stacking energy: -94.239 Base-Backbone interact. energy: -0.011 local terms energy: -96.976339 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -273.628353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.628353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.628353 (E_RNA) where: Base-Base interactions energy: -178.285 where: short stacking energy: -71.658 Base-Backbone interact. energy: -0.237 local terms energy: -95.106496 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -110.441746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.441746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.441746 (E_RNA) where: Base-Base interactions energy: -36.318 where: short stacking energy: -35.460 Base-Backbone interact. energy: -0.681 local terms energy: -73.442011 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -6.703 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: 320 Temperature: 1.350000 Total energy: -101.742412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.742412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.742412 (E_RNA) where: Base-Base interactions energy: -39.248 where: short stacking energy: -32.688 Base-Backbone interact. energy: 0.030 local terms energy: -62.524726 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: 7.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -398.717176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.717176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.717176 (E_RNA) where: Base-Base interactions energy: -271.817 where: short stacking energy: -121.784 Base-Backbone interact. energy: -0.357 local terms energy: -126.543316 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -36.866 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: 321 Temperature: 0.950000 Total energy: -392.517288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.517288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.517288 (E_RNA) where: Base-Base interactions energy: -264.100 where: short stacking energy: -117.620 Base-Backbone interact. energy: -0.282 local terms energy: -128.135106 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -18.510 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: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -340.226089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.226089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.226089 (E_RNA) where: Base-Base interactions energy: -229.426 where: short stacking energy: -102.358 Base-Backbone interact. energy: -0.005 local terms energy: -110.794756 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -369.089429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.089429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.089429 (E_RNA) where: Base-Base interactions energy: -257.502 where: short stacking energy: -117.845 Base-Backbone interact. energy: -0.754 local terms energy: -110.833234 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -34.099 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: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -343.153909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.153909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.153909 (E_RNA) where: Base-Base interactions energy: -241.819 where: short stacking energy: -101.880 Base-Backbone interact. energy: -0.813 local terms energy: -100.522595 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -31.067 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: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -363.905049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.905049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.905049 (E_RNA) where: Base-Base interactions energy: -244.453 where: short stacking energy: -110.172 Base-Backbone interact. energy: -0.099 local terms energy: -119.353290 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -305.251352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.251352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.251352 (E_RNA) where: Base-Base interactions energy: -212.747 where: short stacking energy: -87.279 Base-Backbone interact. energy: -0.429 local terms energy: -92.075996 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -280.543976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.543976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.543976 (E_RNA) where: Base-Base interactions energy: -177.858 where: short stacking energy: -75.405 Base-Backbone interact. energy: -0.028 local terms energy: -102.658188 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -26.321 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: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -112.668932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.668932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.668932 (E_RNA) where: Base-Base interactions energy: -39.529 where: short stacking energy: -38.927 Base-Backbone interact. energy: -0.219 local terms energy: -72.921143 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -5.591 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -108.223439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.223439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.223439 (E_RNA) where: Base-Base interactions energy: -40.272 where: short stacking energy: -38.273 Base-Backbone interact. energy: 0.307 local terms energy: -68.258049 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -4.319 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: 322 Temperature: 0.900000 Total energy: -397.260528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.260528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.260528 (E_RNA) where: Base-Base interactions energy: -272.635 where: short stacking energy: -117.940 Base-Backbone interact. energy: -0.403 local terms energy: -124.222400 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -378.964459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.964459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.964459 (E_RNA) where: Base-Base interactions energy: -257.925 where: short stacking energy: -112.611 Base-Backbone interact. energy: -0.002 local terms energy: -121.037756 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -374.709177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.709177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.709177 (E_RNA) where: Base-Base interactions energy: -253.124 where: short stacking energy: -107.185 Base-Backbone interact. energy: -0.038 local terms energy: -121.547256 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -33.539 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: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -382.135723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.135723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.135723 (E_RNA) where: Base-Base interactions energy: -255.481 where: short stacking energy: -120.818 Base-Backbone interact. energy: -0.233 local terms energy: -126.422492 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -35.465 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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -356.815139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.815139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.815139 (E_RNA) where: Base-Base interactions energy: -242.285 where: short stacking energy: -108.904 Base-Backbone interact. energy: -0.075 local terms energy: -114.455102 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -317.252281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.252281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.252281 (E_RNA) where: Base-Base interactions energy: -222.838 where: short stacking energy: -92.502 Base-Backbone interact. energy: -0.092 local terms energy: -94.322293 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -13.426 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: 322 Temperature: 1.200000 Total energy: -282.528701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.528701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.528701 (E_RNA) where: Base-Base interactions energy: -184.193 where: short stacking energy: -79.447 Base-Backbone interact. energy: -0.269 local terms energy: -98.067209 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -299.224719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.224719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.224719 (E_RNA) where: Base-Base interactions energy: -191.116 where: short stacking energy: -89.864 Base-Backbone interact. energy: -0.262 local terms energy: -107.846591 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -116.104926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.104926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.104926 (E_RNA) where: Base-Base interactions energy: -48.925 where: short stacking energy: -37.939 Base-Backbone interact. energy: -0.107 local terms energy: -67.072203 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -117.628101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.628101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.628101 (E_RNA) where: Base-Base interactions energy: -40.318 where: short stacking energy: -40.318 Base-Backbone interact. energy: -0.261 local terms energy: -77.048765 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -390.614097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.614097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.614097 (E_RNA) where: Base-Base interactions energy: -265.848 where: short stacking energy: -125.357 Base-Backbone interact. energy: -0.073 local terms energy: -124.692734 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -16.098 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: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -390.966148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.966148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.966148 (E_RNA) where: Base-Base interactions energy: -265.839 where: short stacking energy: -117.012 Base-Backbone interact. energy: -0.299 local terms energy: -124.828408 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -36.524 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: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -377.868445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.868445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.868445 (E_RNA) where: Base-Base interactions energy: -264.872 where: short stacking energy: -118.476 Base-Backbone interact. energy: -0.361 local terms energy: -112.635097 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -378.914221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.914221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.914221 (E_RNA) where: Base-Base interactions energy: -255.469 where: short stacking energy: -113.655 Base-Backbone interact. energy: -0.001 local terms energy: -123.443397 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -18.805 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: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -361.214840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.214840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.214840 (E_RNA) where: Base-Base interactions energy: -247.319 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.123 local terms energy: -113.773211 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -333.141044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.141044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.141044 (E_RNA) where: Base-Base interactions energy: -232.488 where: short stacking energy: -102.671 Base-Backbone interact. energy: -0.378 local terms energy: -100.274987 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -322.236433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.236433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.236433 (E_RNA) where: Base-Base interactions energy: -228.675 where: short stacking energy: -92.119 Base-Backbone interact. energy: -0.589 local terms energy: -92.972374 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -259.521683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.521683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.521683 (E_RNA) where: Base-Base interactions energy: -162.794 where: short stacking energy: -71.448 Base-Backbone interact. energy: -0.276 local terms energy: -96.451792 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -25.237 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: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -128.612238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.612238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.612238 (E_RNA) where: Base-Base interactions energy: -43.281 where: short stacking energy: -43.182 Base-Backbone interact. energy: 1.283 local terms energy: -86.613872 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -6.492 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: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -111.436937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.436937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.436937 (E_RNA) where: Base-Base interactions energy: -41.782 where: short stacking energy: -41.440 Base-Backbone interact. energy: -0.363 local terms energy: -69.291416 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -395.187080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.187080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.187080 (E_RNA) where: Base-Base interactions energy: -268.390 where: short stacking energy: -117.689 Base-Backbone interact. energy: -0.276 local terms energy: -126.520844 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -378.241961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.241961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.241961 (E_RNA) where: Base-Base interactions energy: -254.747 where: short stacking energy: -112.496 Base-Backbone interact. energy: -0.177 local terms energy: -123.318236 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -376.749872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.749872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.749872 (E_RNA) where: Base-Base interactions energy: -260.568 where: short stacking energy: -111.846 Base-Backbone interact. energy: -0.211 local terms energy: -115.970797 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -34.491 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: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -375.752891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.752891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.752891 (E_RNA) where: Base-Base interactions energy: -257.313 where: short stacking energy: -117.379 Base-Backbone interact. energy: -0.003 local terms energy: -118.437365 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -360.365275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.365275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.365275 (E_RNA) where: Base-Base interactions energy: -247.208 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.006 local terms energy: -113.151896 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -11.073 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: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -322.152293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.152293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.152293 (E_RNA) where: Base-Base interactions energy: -220.629 where: short stacking energy: -94.896 Base-Backbone interact. energy: -0.310 local terms energy: -101.213116 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -13.220 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: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -309.722958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.722958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.722958 (E_RNA) where: Base-Base interactions energy: -208.828 where: short stacking energy: -82.663 Base-Backbone interact. energy: -0.010 local terms energy: -100.884926 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -15.587 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -247.212705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.212705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.212705 (E_RNA) where: Base-Base interactions energy: -159.372 where: short stacking energy: -58.824 Base-Backbone interact. energy: -0.922 local terms energy: -86.918243 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -12.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -118.531907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.531907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.531907 (E_RNA) where: Base-Base interactions energy: -46.068 where: short stacking energy: -38.862 Base-Backbone interact. energy: 0.636 local terms energy: -73.099876 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -1.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -121.925009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.925009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.925009 (E_RNA) where: Base-Base interactions energy: -58.133 where: short stacking energy: -39.306 Base-Backbone interact. energy: -1.408 local terms energy: -62.384577 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -392.997352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.997352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.997352 (E_RNA) where: Base-Base interactions energy: -268.331 where: short stacking energy: -124.655 Base-Backbone interact. energy: -0.031 local terms energy: -124.635393 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -383.827011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.827011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.827011 (E_RNA) where: Base-Base interactions energy: -260.392 where: short stacking energy: -112.415 Base-Backbone interact. energy: -0.221 local terms energy: -123.214187 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -381.000327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.000327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.000327 (E_RNA) where: Base-Base interactions energy: -265.203 where: short stacking energy: -116.740 Base-Backbone interact. energy: -0.766 local terms energy: -115.030861 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -32.911 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: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -366.215522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.215522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.215522 (E_RNA) where: Base-Base interactions energy: -243.675 where: short stacking energy: -112.501 Base-Backbone interact. energy: -0.017 local terms energy: -122.523120 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -368.427832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.427832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.427832 (E_RNA) where: Base-Base interactions energy: -250.478 where: short stacking energy: -109.745 Base-Backbone interact. energy: -0.292 local terms energy: -117.658217 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -35.877 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: 325 Temperature: 1.150000 Total energy: -315.746324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.746324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.746324 (E_RNA) where: Base-Base interactions energy: -212.114 where: short stacking energy: -81.009 Base-Backbone interact. energy: -0.062 local terms energy: -103.570197 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -292.623053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.623053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.623053 (E_RNA) where: Base-Base interactions energy: -193.928 where: short stacking energy: -76.551 Base-Backbone interact. energy: -0.153 local terms energy: -98.541734 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -19.846 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: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -260.430066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.430066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.430066 (E_RNA) where: Base-Base interactions energy: -166.560 where: short stacking energy: -62.918 Base-Backbone interact. energy: 0.502 local terms energy: -94.372160 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -117.547009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.547009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.547009 (E_RNA) where: Base-Base interactions energy: -38.623 where: short stacking energy: -33.790 Base-Backbone interact. energy: -0.068 local terms energy: -78.855816 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -97.646977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.646977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.646977 (E_RNA) where: Base-Base interactions energy: -33.066 where: short stacking energy: -31.265 Base-Backbone interact. energy: -0.618 local terms energy: -63.962810 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -398.490465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.490465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.490465 (E_RNA) where: Base-Base interactions energy: -269.937 where: short stacking energy: -120.573 Base-Backbone interact. energy: -0.281 local terms energy: -128.272965 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -19.145 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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -383.629517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.629517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.629517 (E_RNA) where: Base-Base interactions energy: -255.311 where: short stacking energy: -110.904 Base-Backbone interact. energy: -0.282 local terms energy: -128.036576 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -375.709987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.709987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.709987 (E_RNA) where: Base-Base interactions energy: -251.953 where: short stacking energy: -112.746 Base-Backbone interact. energy: -0.074 local terms energy: -123.683638 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -34.191 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: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -366.821424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.821424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.821424 (E_RNA) where: Base-Base interactions energy: -251.974 where: short stacking energy: -108.470 Base-Backbone interact. energy: -0.004 local terms energy: -114.842927 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -345.554719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.554719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.554719 (E_RNA) where: Base-Base interactions energy: -230.858 where: short stacking energy: -97.988 Base-Backbone interact. energy: -1.021 local terms energy: -113.675545 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -351.426238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.426238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.426238 (E_RNA) where: Base-Base interactions energy: -240.731 where: short stacking energy: -98.982 Base-Backbone interact. energy: -0.359 local terms energy: -110.335624 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -33.190 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: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -264.811088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.811088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.811088 (E_RNA) where: Base-Base interactions energy: -177.419 where: short stacking energy: -79.694 Base-Backbone interact. energy: -0.035 local terms energy: -87.357204 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -222.548346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.548346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.548346 (E_RNA) where: Base-Base interactions energy: -142.061 where: short stacking energy: -64.670 Base-Backbone interact. energy: -0.377 local terms energy: -80.110763 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -8.500 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: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -106.654212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.654212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.654212 (E_RNA) where: Base-Base interactions energy: -40.805 where: short stacking energy: -36.428 Base-Backbone interact. energy: -0.367 local terms energy: -65.482378 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: 4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -105.015303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.015303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.015303 (E_RNA) where: Base-Base interactions energy: -38.327 where: short stacking energy: -20.622 Base-Backbone interact. energy: -0.374 local terms energy: -66.314364 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -14.749 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: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -391.910743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.910743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.910743 (E_RNA) where: Base-Base interactions energy: -265.418 where: short stacking energy: -120.020 Base-Backbone interact. energy: -0.244 local terms energy: -126.249494 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -35.643 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: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -386.780381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.780381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.780381 (E_RNA) where: Base-Base interactions energy: -264.066 where: short stacking energy: -124.585 Base-Backbone interact. energy: -0.642 local terms energy: -122.072333 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -381.770559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.770559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.770559 (E_RNA) where: Base-Base interactions energy: -265.654 where: short stacking energy: -116.528 Base-Backbone interact. energy: -0.360 local terms energy: -115.755892 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -32.622 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: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -380.249962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.249962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.249962 (E_RNA) where: Base-Base interactions energy: -255.236 where: short stacking energy: -115.691 Base-Backbone interact. energy: 0.746 local terms energy: -125.759470 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -17.958 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: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -325.503016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.503016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.503016 (E_RNA) where: Base-Base interactions energy: -221.246 where: short stacking energy: -92.144 Base-Backbone interact. energy: -0.618 local terms energy: -103.639597 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -26.877 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: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -355.054214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.054214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.054214 (E_RNA) where: Base-Base interactions energy: -242.187 where: short stacking energy: -100.829 Base-Backbone interact. energy: -0.013 local terms energy: -112.853880 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -255.693380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.693380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.693380 (E_RNA) where: Base-Base interactions energy: -160.623 where: short stacking energy: -70.735 Base-Backbone interact. energy: -0.369 local terms energy: -94.701059 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -12.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -219.982906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.982906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.982906 (E_RNA) where: Base-Base interactions energy: -135.631 where: short stacking energy: -63.478 Base-Backbone interact. energy: -0.516 local terms energy: -83.836495 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -121.039867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.039867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.039867 (E_RNA) where: Base-Base interactions energy: -52.476 where: short stacking energy: -39.588 Base-Backbone interact. energy: -0.257 local terms energy: -68.307239 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: 1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -106.755705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.755705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.755705 (E_RNA) where: Base-Base interactions energy: -31.460 where: short stacking energy: -29.833 Base-Backbone interact. energy: 1.880 local terms energy: -77.175856 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -404.629571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.629571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.629571 (E_RNA) where: Base-Base interactions energy: -280.314 where: short stacking energy: -123.764 Base-Backbone interact. energy: -0.211 local terms energy: -124.104389 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -383.497115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.497115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.497115 (E_RNA) where: Base-Base interactions energy: -259.413 where: short stacking energy: -113.558 Base-Backbone interact. energy: -0.043 local terms energy: -124.040298 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -35.971 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: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -377.608447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.608447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.608447 (E_RNA) where: Base-Base interactions energy: -257.901 where: short stacking energy: -119.483 Base-Backbone interact. energy: -0.265 local terms energy: -119.442904 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -19.399 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -380.235590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.235590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.235590 (E_RNA) where: Base-Base interactions energy: -257.065 where: short stacking energy: -118.260 Base-Backbone interact. energy: -0.263 local terms energy: -122.907391 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -367.011252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.011252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.011252 (E_RNA) where: Base-Base interactions energy: -254.643 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.172 local terms energy: -112.195642 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -32.348 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: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -324.721082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.721082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.721082 (E_RNA) where: Base-Base interactions energy: -225.480 where: short stacking energy: -89.624 Base-Backbone interact. energy: -0.604 local terms energy: -98.636794 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -259.915264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.915264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.915264 (E_RNA) where: Base-Base interactions energy: -164.492 where: short stacking energy: -69.686 Base-Backbone interact. energy: -0.348 local terms energy: -95.075541 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -255.612698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.612698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.612698 (E_RNA) where: Base-Base interactions energy: -170.422 where: short stacking energy: -64.157 Base-Backbone interact. energy: -0.993 local terms energy: -84.197808 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -129.611404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.611404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.611404 (E_RNA) where: Base-Base interactions energy: -49.461 where: short stacking energy: -46.803 Base-Backbone interact. energy: -0.177 local terms energy: -79.973143 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -15.623 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: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -97.567762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.567762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.567762 (E_RNA) where: Base-Base interactions energy: -37.245 where: short stacking energy: -21.489 Base-Backbone interact. energy: -0.517 local terms energy: -59.805220 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -6.154 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: 4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -391.428110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.428110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.428110 (E_RNA) where: Base-Base interactions energy: -267.692 where: short stacking energy: -119.523 Base-Backbone interact. energy: -0.002 local terms energy: -123.734499 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -387.216012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.216012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.216012 (E_RNA) where: Base-Base interactions energy: -264.270 where: short stacking energy: -122.522 Base-Backbone interact. energy: -0.580 local terms energy: -122.366087 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -38.717 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: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -382.219752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.219752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.219752 (E_RNA) where: Base-Base interactions energy: -257.227 where: short stacking energy: -114.756 Base-Backbone interact. energy: -0.621 local terms energy: -124.371950 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -21.585 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -375.922665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.922665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.922665 (E_RNA) where: Base-Base interactions energy: -252.239 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.016 local terms energy: -123.668173 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -20.688 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: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -354.884875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.884875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.884875 (E_RNA) where: Base-Base interactions energy: -245.775 where: short stacking energy: -105.713 Base-Backbone interact. energy: -0.190 local terms energy: -108.919801 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -263.671863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.671863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.671863 (E_RNA) where: Base-Base interactions energy: -165.682 where: short stacking energy: -82.599 Base-Backbone interact. energy: 0.510 local terms energy: -98.499648 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -314.212265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.212265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.212265 (E_RNA) where: Base-Base interactions energy: -209.652 where: short stacking energy: -78.276 Base-Backbone interact. energy: -0.027 local terms energy: -104.532982 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -23.968 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: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -213.155238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.155238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.155238 (E_RNA) where: Base-Base interactions energy: -130.815 where: short stacking energy: -56.792 Base-Backbone interact. energy: 2.752 local terms energy: -85.092486 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -128.579870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.579870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.579870 (E_RNA) where: Base-Base interactions energy: -41.006 where: short stacking energy: -38.943 Base-Backbone interact. energy: -0.038 local terms energy: -87.536268 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -16.820 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: 329 Temperature: 1.350000 Total energy: -99.057597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.057597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.057597 (E_RNA) where: Base-Base interactions energy: -33.638 where: short stacking energy: -23.252 Base-Backbone interact. energy: -1.248 local terms energy: -64.171875 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -2.530 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: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -393.203278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.203278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.203278 (E_RNA) where: Base-Base interactions energy: -271.962 where: short stacking energy: -114.270 Base-Backbone interact. energy: -0.282 local terms energy: -120.959557 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -380.994375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.994375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.994375 (E_RNA) where: Base-Base interactions energy: -263.607 where: short stacking energy: -117.790 Base-Backbone interact. energy: -0.243 local terms energy: -117.144849 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -377.552322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.552322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.552322 (E_RNA) where: Base-Base interactions energy: -258.761 where: short stacking energy: -118.322 Base-Backbone interact. energy: -0.002 local terms energy: -118.789149 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -369.016188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.016188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.016188 (E_RNA) where: Base-Base interactions energy: -249.504 where: short stacking energy: -109.798 Base-Backbone interact. energy: -1.050 local terms energy: -118.461621 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -34.266 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: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -353.638489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.638489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.638489 (E_RNA) where: Base-Base interactions energy: -241.979 where: short stacking energy: -102.664 Base-Backbone interact. energy: -0.615 local terms energy: -111.044543 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -28.201 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: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -294.812254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.812254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.812254 (E_RNA) where: Base-Base interactions energy: -211.538 where: short stacking energy: -83.632 Base-Backbone interact. energy: 0.090 local terms energy: -83.363500 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -313.431449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.431449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.431449 (E_RNA) where: Base-Base interactions energy: -220.155 where: short stacking energy: -87.391 Base-Backbone interact. energy: -0.023 local terms energy: -93.253580 where: bonds (distance) C4'-P energy: -5.592 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -234.780549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.780549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.780549 (E_RNA) where: Base-Base interactions energy: -155.387 where: short stacking energy: -57.507 Base-Backbone interact. energy: -0.298 local terms energy: -79.096296 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -110.406499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.406499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.406499 (E_RNA) where: Base-Base interactions energy: -27.625 where: short stacking energy: -27.625 Base-Backbone interact. energy: 0.564 local terms energy: -83.345551 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -100.731160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.731160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.731160 (E_RNA) where: Base-Base interactions energy: -35.373 where: short stacking energy: -33.284 Base-Backbone interact. energy: 1.438 local terms energy: -66.795997 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -2.438 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: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -406.953896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.953896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.953896 (E_RNA) where: Base-Base interactions energy: -277.837 where: short stacking energy: -121.834 Base-Backbone interact. energy: -0.034 local terms energy: -129.082498 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -388.091633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.091633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.091633 (E_RNA) where: Base-Base interactions energy: -267.410 where: short stacking energy: -122.887 Base-Backbone interact. energy: -0.073 local terms energy: -120.608040 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -377.114274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.114274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.114274 (E_RNA) where: Base-Base interactions energy: -264.605 where: short stacking energy: -116.638 Base-Backbone interact. energy: -0.583 local terms energy: -111.926044 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -35.345 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: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -377.283952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.283952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.283952 (E_RNA) where: Base-Base interactions energy: -257.292 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.408 local terms energy: -119.583602 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -358.907112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.907112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.907112 (E_RNA) where: Base-Base interactions energy: -239.638 where: short stacking energy: -111.212 Base-Backbone interact. energy: -0.006 local terms energy: -119.263614 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -33.195 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: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -323.174541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.174541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.174541 (E_RNA) where: Base-Base interactions energy: -218.954 where: short stacking energy: -88.867 Base-Backbone interact. energy: -1.173 local terms energy: -103.047614 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -28.639 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: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -295.431965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.431965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.431965 (E_RNA) where: Base-Base interactions energy: -187.442 where: short stacking energy: -82.641 Base-Backbone interact. energy: -0.283 local terms energy: -107.707042 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -284.353754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.353754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.353754 (E_RNA) where: Base-Base interactions energy: -184.946 where: short stacking energy: -74.866 Base-Backbone interact. energy: -1.426 local terms energy: -97.982049 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -118.381273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.381273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.381273 (E_RNA) where: Base-Base interactions energy: -56.286 where: short stacking energy: -35.856 Base-Backbone interact. energy: 1.200 local terms energy: -63.294893 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -9.972 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: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -107.998358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.998358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.998358 (E_RNA) where: Base-Base interactions energy: -27.210 where: short stacking energy: -27.210 Base-Backbone interact. energy: 0.167 local terms energy: -80.954795 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -394.606343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.606343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.606343 (E_RNA) where: Base-Base interactions energy: -269.654 where: short stacking energy: -123.234 Base-Backbone interact. energy: -0.729 local terms energy: -124.223639 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -385.305382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.305382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.305382 (E_RNA) where: Base-Base interactions energy: -259.895 where: short stacking energy: -116.260 Base-Backbone interact. energy: -0.077 local terms energy: -125.332892 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -377.949476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.949476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.949476 (E_RNA) where: Base-Base interactions energy: -262.067 where: short stacking energy: -114.607 Base-Backbone interact. energy: -0.073 local terms energy: -115.809931 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -364.059780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.059780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.059780 (E_RNA) where: Base-Base interactions energy: -244.531 where: short stacking energy: -111.184 Base-Backbone interact. energy: -0.105 local terms energy: -119.423793 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -14.827 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: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -355.431103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.431103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.431103 (E_RNA) where: Base-Base interactions energy: -239.673 where: short stacking energy: -104.642 Base-Backbone interact. energy: -0.139 local terms energy: -115.619309 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -31.777 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: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -317.574899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.574899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.574899 (E_RNA) where: Base-Base interactions energy: -224.536 where: short stacking energy: -90.041 Base-Backbone interact. energy: -0.197 local terms energy: -92.841820 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -9.719 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: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -284.798431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.798431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.798431 (E_RNA) where: Base-Base interactions energy: -192.203 where: short stacking energy: -73.591 Base-Backbone interact. energy: -0.707 local terms energy: -91.888690 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -16.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -267.315675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.315675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.315675 (E_RNA) where: Base-Base interactions energy: -180.019 where: short stacking energy: -69.346 Base-Backbone interact. energy: -0.697 local terms energy: -86.599519 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -116.033994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.033994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.033994 (E_RNA) where: Base-Base interactions energy: -43.836 where: short stacking energy: -32.036 Base-Backbone interact. energy: -0.231 local terms energy: -71.967449 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -14.886 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: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -110.191950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.191950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.191950 (E_RNA) where: Base-Base interactions energy: -45.011 where: short stacking energy: -33.248 Base-Backbone interact. energy: -0.537 local terms energy: -64.643628 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -391.686293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.686293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.686293 (E_RNA) where: Base-Base interactions energy: -262.873 where: short stacking energy: -112.348 Base-Backbone interact. energy: -0.003 local terms energy: -128.810464 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -36.002 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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -379.922505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.922505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.922505 (E_RNA) where: Base-Base interactions energy: -260.131 where: short stacking energy: -113.370 Base-Backbone interact. energy: -0.656 local terms energy: -119.135233 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -15.531 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: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -378.410811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.410811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.410811 (E_RNA) where: Base-Base interactions energy: -255.870 where: short stacking energy: -109.767 Base-Backbone interact. energy: -0.141 local terms energy: -122.399599 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -35.834 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: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -371.339514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.339514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.339514 (E_RNA) where: Base-Base interactions energy: -248.028 where: short stacking energy: -110.123 Base-Backbone interact. energy: -0.002 local terms energy: -123.310122 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -355.268158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.268158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.268158 (E_RNA) where: Base-Base interactions energy: -249.369 where: short stacking energy: -113.501 Base-Backbone interact. energy: -0.051 local terms energy: -105.848313 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -323.062933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.062933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.062933 (E_RNA) where: Base-Base interactions energy: -219.735 where: short stacking energy: -86.537 Base-Backbone interact. energy: -0.133 local terms energy: -103.194705 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -295.832460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.832460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.832460 (E_RNA) where: Base-Base interactions energy: -196.342 where: short stacking energy: -76.548 Base-Backbone interact. energy: -0.384 local terms energy: -99.105716 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -300.944708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.944708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.944708 (E_RNA) where: Base-Base interactions energy: -201.951 where: short stacking energy: -79.268 Base-Backbone interact. energy: -0.255 local terms energy: -98.738858 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -117.208659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.208659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.208659 (E_RNA) where: Base-Base interactions energy: -36.642 where: short stacking energy: -35.757 Base-Backbone interact. energy: -0.908 local terms energy: -79.659045 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -122.077915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.077915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.077915 (E_RNA) where: Base-Base interactions energy: -47.210 where: short stacking energy: -47.210 Base-Backbone interact. energy: 0.040 local terms energy: -74.907249 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -10.050 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: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -390.275218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.275218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.275218 (E_RNA) where: Base-Base interactions energy: -261.973 where: short stacking energy: -116.913 Base-Backbone interact. energy: -0.006 local terms energy: -128.296328 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -384.989989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.989989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.989989 (E_RNA) where: Base-Base interactions energy: -256.595 where: short stacking energy: -108.783 Base-Backbone interact. energy: -0.055 local terms energy: -128.339699 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -35.031 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: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -377.882874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.882874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.882874 (E_RNA) where: Base-Base interactions energy: -247.759 where: short stacking energy: -103.121 Base-Backbone interact. energy: -0.176 local terms energy: -129.948183 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -358.560785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.560785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.560785 (E_RNA) where: Base-Base interactions energy: -247.547 where: short stacking energy: -110.071 Base-Backbone interact. energy: -0.053 local terms energy: -110.961177 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -29.304 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: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -368.530000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.530000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.530000 (E_RNA) where: Base-Base interactions energy: -247.440 where: short stacking energy: -105.511 Base-Backbone interact. energy: 0.787 local terms energy: -121.877056 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -322.079045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.079045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.079045 (E_RNA) where: Base-Base interactions energy: -213.814 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.262 local terms energy: -108.003704 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -298.901158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.901158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.901158 (E_RNA) where: Base-Base interactions energy: -216.517 where: short stacking energy: -92.390 Base-Backbone interact. energy: -0.158 local terms energy: -82.226601 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -21.690 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: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -276.557601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.557601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.557601 (E_RNA) where: Base-Base interactions energy: -191.653 where: short stacking energy: -75.705 Base-Backbone interact. energy: -1.101 local terms energy: -83.803627 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -9.628 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -121.871522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.871522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.871522 (E_RNA) where: Base-Base interactions energy: -52.043 where: short stacking energy: -46.889 Base-Backbone interact. energy: -3.393 local terms energy: -66.435559 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -120.103305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.103305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.103305 (E_RNA) where: Base-Base interactions energy: -43.129 where: short stacking energy: -32.333 Base-Backbone interact. energy: -0.105 local terms energy: -76.869652 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -395.049681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.049681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.049681 (E_RNA) where: Base-Base interactions energy: -264.040 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.624 local terms energy: -130.385916 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -389.611213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.611213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.611213 (E_RNA) where: Base-Base interactions energy: -262.010 where: short stacking energy: -120.448 Base-Backbone interact. energy: -0.000 local terms energy: -127.601270 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -374.541132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.541132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.541132 (E_RNA) where: Base-Base interactions energy: -262.546 where: short stacking energy: -120.383 Base-Backbone interact. energy: -0.470 local terms energy: -111.525331 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -33.530 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: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -370.407819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.407819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.407819 (E_RNA) where: Base-Base interactions energy: -248.772 where: short stacking energy: -107.634 Base-Backbone interact. energy: -0.013 local terms energy: -121.621943 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -366.891917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.891917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.891917 (E_RNA) where: Base-Base interactions energy: -250.220 where: short stacking energy: -112.304 Base-Backbone interact. energy: -0.210 local terms energy: -116.461527 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -35.812 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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -327.868310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.868310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.868310 (E_RNA) where: Base-Base interactions energy: -217.623 where: short stacking energy: -99.545 Base-Backbone interact. energy: -0.503 local terms energy: -109.742420 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -29.528 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: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -308.477916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.477916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.477916 (E_RNA) where: Base-Base interactions energy: -209.162 where: short stacking energy: -88.017 Base-Backbone interact. energy: -0.659 local terms energy: -98.656822 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -284.233997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.233997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.233997 (E_RNA) where: Base-Base interactions energy: -190.308 where: short stacking energy: -76.127 Base-Backbone interact. energy: -0.228 local terms energy: -93.697552 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -111.153189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.153189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.153189 (E_RNA) where: Base-Base interactions energy: -42.690 where: short stacking energy: -41.381 Base-Backbone interact. energy: -0.308 local terms energy: -68.155162 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -2.865 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: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -103.112064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.112064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.112064 (E_RNA) where: Base-Base interactions energy: -41.558 where: short stacking energy: -41.558 Base-Backbone interact. energy: -0.625 local terms energy: -60.929259 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -14.479 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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -385.713893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.713893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.713893 (E_RNA) where: Base-Base interactions energy: -264.261 where: short stacking energy: -121.751 Base-Backbone interact. energy: 0.356 local terms energy: -121.809133 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -17.580 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: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -390.201188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.201188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.201188 (E_RNA) where: Base-Base interactions energy: -268.641 where: short stacking energy: -124.591 Base-Backbone interact. energy: 0.139 local terms energy: -121.699633 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -368.046538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.046538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.046538 (E_RNA) where: Base-Base interactions energy: -255.187 where: short stacking energy: -120.469 Base-Backbone interact. energy: -0.041 local terms energy: -112.818703 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -10.824 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: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -362.547474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.547474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.547474 (E_RNA) where: Base-Base interactions energy: -241.112 where: short stacking energy: -109.309 Base-Backbone interact. energy: -0.596 local terms energy: -120.839533 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -364.075730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.075730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.075730 (E_RNA) where: Base-Base interactions energy: -240.292 where: short stacking energy: -108.645 Base-Backbone interact. energy: -0.027 local terms energy: -123.756464 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -34.454 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: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -332.414310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.414310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.414310 (E_RNA) where: Base-Base interactions energy: -224.389 where: short stacking energy: -91.566 Base-Backbone interact. energy: -0.635 local terms energy: -107.390432 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -309.688626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.688626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.688626 (E_RNA) where: Base-Base interactions energy: -219.835 where: short stacking energy: -81.398 Base-Backbone interact. energy: -0.276 local terms energy: -89.577940 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -15.227 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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -302.414184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.414184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.414184 (E_RNA) where: Base-Base interactions energy: -207.374 where: short stacking energy: -88.444 Base-Backbone interact. energy: -0.092 local terms energy: -94.948877 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -110.717229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.717229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.717229 (E_RNA) where: Base-Base interactions energy: -41.413 where: short stacking energy: -27.654 Base-Backbone interact. energy: -0.428 local terms energy: -68.876603 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: 3.855 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: 336 Temperature: 1.350000 Total energy: -114.777625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.777625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.777625 (E_RNA) where: Base-Base interactions energy: -36.369 where: short stacking energy: -31.254 Base-Backbone interact. energy: -0.309 local terms energy: -78.099697 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -401.707847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.707847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.707847 (E_RNA) where: Base-Base interactions energy: -274.799 where: short stacking energy: -120.073 Base-Backbone interact. energy: -0.001 local terms energy: -126.907607 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -396.968270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.968270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.968270 (E_RNA) where: Base-Base interactions energy: -272.829 where: short stacking energy: -122.359 Base-Backbone interact. energy: -0.111 local terms energy: -124.028357 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -32.648 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: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -379.017592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.017592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.017592 (E_RNA) where: Base-Base interactions energy: -257.422 where: short stacking energy: -114.031 Base-Backbone interact. energy: 0.460 local terms energy: -122.055503 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -366.597703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.597703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.597703 (E_RNA) where: Base-Base interactions energy: -248.288 where: short stacking energy: -107.613 Base-Backbone interact. energy: -0.627 local terms energy: -117.683100 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -32.790 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: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -367.297034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.297034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.297034 (E_RNA) where: Base-Base interactions energy: -258.994 where: short stacking energy: -112.152 Base-Backbone interact. energy: -0.006 local terms energy: -108.297408 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -329.076331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.076331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.076331 (E_RNA) where: Base-Base interactions energy: -227.622 where: short stacking energy: -82.373 Base-Backbone interact. energy: -0.899 local terms energy: -100.555045 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -297.906809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.906809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.906809 (E_RNA) where: Base-Base interactions energy: -209.392 where: short stacking energy: -73.339 Base-Backbone interact. energy: 1.045 local terms energy: -89.559719 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -285.853759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.853759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.853759 (E_RNA) where: Base-Base interactions energy: -192.248 where: short stacking energy: -77.563 Base-Backbone interact. energy: -0.196 local terms energy: -93.410192 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -119.244537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.244537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.244537 (E_RNA) where: Base-Base interactions energy: -47.664 where: short stacking energy: -40.070 Base-Backbone interact. energy: -1.201 local terms energy: -70.379844 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: 1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -119.506888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.506888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.506888 (E_RNA) where: Base-Base interactions energy: -36.896 where: short stacking energy: -32.691 Base-Backbone interact. energy: -0.450 local terms energy: -82.160719 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -385.070352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.070352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.070352 (E_RNA) where: Base-Base interactions energy: -268.070 where: short stacking energy: -124.176 Base-Backbone interact. energy: -0.889 local terms energy: -116.111945 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -384.574868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.574868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.574868 (E_RNA) where: Base-Base interactions energy: -256.636 where: short stacking energy: -112.593 Base-Backbone interact. energy: -0.314 local terms energy: -127.624984 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -39.425 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: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -371.850095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.850095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.850095 (E_RNA) where: Base-Base interactions energy: -257.823 where: short stacking energy: -113.851 Base-Backbone interact. energy: -0.140 local terms energy: -113.886967 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -369.220087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.220087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.220087 (E_RNA) where: Base-Base interactions energy: -251.522 where: short stacking energy: -105.625 Base-Backbone interact. energy: -0.058 local terms energy: -117.639995 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -16.629 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: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -337.672767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.672767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.672767 (E_RNA) where: Base-Base interactions energy: -218.664 where: short stacking energy: -97.208 Base-Backbone interact. energy: -0.317 local terms energy: -118.692341 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -350.121095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.121095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.121095 (E_RNA) where: Base-Base interactions energy: -245.347 where: short stacking energy: -113.218 Base-Backbone interact. energy: -0.083 local terms energy: -104.691256 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -245.037225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.037225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.037225 (E_RNA) where: Base-Base interactions energy: -161.358 where: short stacking energy: -80.823 Base-Backbone interact. energy: -0.699 local terms energy: -82.980188 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -16.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -313.597136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.597136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.597136 (E_RNA) where: Base-Base interactions energy: -218.551 where: short stacking energy: -89.187 Base-Backbone interact. energy: -0.549 local terms energy: -94.497505 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -23.199 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: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -148.979193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.979193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.979193 (E_RNA) where: Base-Base interactions energy: -82.758 where: short stacking energy: -41.636 Base-Backbone interact. energy: -0.244 local terms energy: -65.977396 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -102.387316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.387316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.387316 (E_RNA) where: Base-Base interactions energy: -32.700 where: short stacking energy: -31.592 Base-Backbone interact. energy: -0.327 local terms energy: -69.360147 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: 2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -397.501174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.501174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.501174 (E_RNA) where: Base-Base interactions energy: -267.185 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.125 local terms energy: -130.192063 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.278 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: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -389.932262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.932262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.932262 (E_RNA) where: Base-Base interactions energy: -261.455 where: short stacking energy: -124.947 Base-Backbone interact. energy: -0.917 local terms energy: -127.559902 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -38.815 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: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -376.374954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.374954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.374954 (E_RNA) where: Base-Base interactions energy: -259.232 where: short stacking energy: -116.288 Base-Backbone interact. energy: 0.388 local terms energy: -117.531443 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -13.389 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: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -368.300495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.300495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.300495 (E_RNA) where: Base-Base interactions energy: -247.572 where: short stacking energy: -117.487 Base-Backbone interact. energy: -0.157 local terms energy: -120.571487 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -347.646847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.646847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.646847 (E_RNA) where: Base-Base interactions energy: -243.194 where: short stacking energy: -108.463 Base-Backbone interact. energy: 0.518 local terms energy: -104.971114 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -32.504 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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -354.279422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.279422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.279422 (E_RNA) where: Base-Base interactions energy: -249.894 where: short stacking energy: -109.179 Base-Backbone interact. energy: -0.741 local terms energy: -103.644775 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -33.921 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: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -260.491399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.491399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.491399 (E_RNA) where: Base-Base interactions energy: -182.715 where: short stacking energy: -74.805 Base-Backbone interact. energy: -1.146 local terms energy: -76.631108 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -9.653 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: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -295.823749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.823749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.823749 (E_RNA) where: Base-Base interactions energy: -196.615 where: short stacking energy: -83.453 Base-Backbone interact. energy: -0.730 local terms energy: -98.478418 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -27.093 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: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -194.400665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.400665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.400665 (E_RNA) where: Base-Base interactions energy: -121.355 where: short stacking energy: -42.765 Base-Backbone interact. energy: -0.730 local terms energy: -72.315012 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -9.441 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: 339 Temperature: 1.350000 Total energy: -98.420219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.420219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.420219 (E_RNA) where: Base-Base interactions energy: -36.115 where: short stacking energy: -25.203 Base-Backbone interact. energy: 0.063 local terms energy: -62.368293 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: 2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -388.696170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.696170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.696170 (E_RNA) where: Base-Base interactions energy: -261.621 where: short stacking energy: -120.090 Base-Backbone interact. energy: -0.013 local terms energy: -127.062231 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -20.681 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: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -381.663804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.663804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.663804 (E_RNA) where: Base-Base interactions energy: -250.870 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.021 local terms energy: -130.773218 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -379.667865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.667865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.667865 (E_RNA) where: Base-Base interactions energy: -264.279 where: short stacking energy: -123.685 Base-Backbone interact. energy: -0.631 local terms energy: -114.757837 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -36.602 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -369.747427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.747427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.747427 (E_RNA) where: Base-Base interactions energy: -257.524 where: short stacking energy: -113.099 Base-Backbone interact. energy: -0.110 local terms energy: -112.113275 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -355.686713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.686713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.686713 (E_RNA) where: Base-Base interactions energy: -236.230 where: short stacking energy: -111.015 Base-Backbone interact. energy: -0.224 local terms energy: -119.232461 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -341.377307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.377307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.377307 (E_RNA) where: Base-Base interactions energy: -235.402 where: short stacking energy: -84.039 Base-Backbone interact. energy: -0.137 local terms energy: -105.838334 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -29.930 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: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -299.707330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.707330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.707330 (E_RNA) where: Base-Base interactions energy: -195.525 where: short stacking energy: -88.990 Base-Backbone interact. energy: -0.261 local terms energy: -103.920870 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -260.826032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.826032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.826032 (E_RNA) where: Base-Base interactions energy: -179.256 where: short stacking energy: -72.177 Base-Backbone interact. energy: -0.190 local terms energy: -81.380160 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -4.951 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -205.232380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.232380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.232380 (E_RNA) where: Base-Base interactions energy: -125.562 where: short stacking energy: -48.239 Base-Backbone interact. energy: -1.218 local terms energy: -78.452563 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -3.319 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -118.389330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.389330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.389330 (E_RNA) where: Base-Base interactions energy: -43.004 where: short stacking energy: -36.523 Base-Backbone interact. energy: -0.599 local terms energy: -74.786196 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -14.679 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: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -392.194886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.194886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.194886 (E_RNA) where: Base-Base interactions energy: -272.465 where: short stacking energy: -122.106 Base-Backbone interact. energy: -0.853 local terms energy: -118.877386 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -384.834492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.834492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.834492 (E_RNA) where: Base-Base interactions energy: -258.838 where: short stacking energy: -111.866 Base-Backbone interact. energy: -0.000 local terms energy: -125.995950 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.632 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: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -384.952060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.952060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.952060 (E_RNA) where: Base-Base interactions energy: -262.365 where: short stacking energy: -119.343 Base-Backbone interact. energy: -0.281 local terms energy: -122.305334 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -368.761350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.761350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.761350 (E_RNA) where: Base-Base interactions energy: -241.283 where: short stacking energy: -102.520 Base-Backbone interact. energy: -0.358 local terms energy: -127.120861 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -18.652 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: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -331.198707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.198707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.198707 (E_RNA) where: Base-Base interactions energy: -224.056 where: short stacking energy: -86.679 Base-Backbone interact. energy: -0.020 local terms energy: -107.122305 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -329.106384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.106384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.106384 (E_RNA) where: Base-Base interactions energy: -227.847 where: short stacking energy: -91.396 Base-Backbone interact. energy: -0.322 local terms energy: -100.936874 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -5.000 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: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -316.912259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.912259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.912259 (E_RNA) where: Base-Base interactions energy: -207.407 where: short stacking energy: -79.871 Base-Backbone interact. energy: -0.519 local terms energy: -108.986902 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -230.797548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.797548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.797548 (E_RNA) where: Base-Base interactions energy: -146.505 where: short stacking energy: -72.306 Base-Backbone interact. energy: 1.345 local terms energy: -85.637588 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -17.431 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: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -205.179910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.179910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.179910 (E_RNA) where: Base-Base interactions energy: -115.551 where: short stacking energy: -54.028 Base-Backbone interact. energy: -0.018 local terms energy: -89.610248 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -6.644 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: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -110.173461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.173461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.173461 (E_RNA) where: Base-Base interactions energy: -35.187 where: short stacking energy: -35.687 Base-Backbone interact. energy: 1.400 local terms energy: -76.386200 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -11.094 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -390.573288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.573288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.573288 (E_RNA) where: Base-Base interactions energy: -273.991 where: short stacking energy: -120.307 Base-Backbone interact. energy: -0.294 local terms energy: -116.288161 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -13.637 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: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -386.335625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.335625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.335625 (E_RNA) where: Base-Base interactions energy: -257.728 where: short stacking energy: -116.661 Base-Backbone interact. energy: -0.687 local terms energy: -127.920471 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -380.558719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.558719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.558719 (E_RNA) where: Base-Base interactions energy: -261.237 where: short stacking energy: -117.076 Base-Backbone interact. energy: -0.024 local terms energy: -119.297856 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -376.714644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.714644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.714644 (E_RNA) where: Base-Base interactions energy: -255.977 where: short stacking energy: -109.844 Base-Backbone interact. energy: -0.216 local terms energy: -120.521065 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -314.077521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.077521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.077521 (E_RNA) where: Base-Base interactions energy: -210.408 where: short stacking energy: -85.223 Base-Backbone interact. energy: -0.505 local terms energy: -103.164778 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -22.217 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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -299.726253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.726253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.726253 (E_RNA) where: Base-Base interactions energy: -202.956 where: short stacking energy: -91.576 Base-Backbone interact. energy: -0.037 local terms energy: -96.733289 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -297.316560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.316560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.316560 (E_RNA) where: Base-Base interactions energy: -192.271 where: short stacking energy: -87.027 Base-Backbone interact. energy: -0.016 local terms energy: -105.029133 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -27.166 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: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -224.985223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.985223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.985223 (E_RNA) where: Base-Base interactions energy: -148.367 where: short stacking energy: -64.377 Base-Backbone interact. energy: -0.321 local terms energy: -76.297899 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -12.663 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: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -210.460590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.460590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.460590 (E_RNA) where: Base-Base interactions energy: -123.602 where: short stacking energy: -53.214 Base-Backbone interact. energy: -0.414 local terms energy: -86.444413 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -106.763199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.763199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.763199 (E_RNA) where: Base-Base interactions energy: -33.574 where: short stacking energy: -32.558 Base-Backbone interact. energy: -0.271 local terms energy: -72.917723 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -1.838 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: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -389.735505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.735505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.735505 (E_RNA) where: Base-Base interactions energy: -267.629 where: short stacking energy: -118.592 Base-Backbone interact. energy: -0.357 local terms energy: -121.748681 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -387.662490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.662490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.662490 (E_RNA) where: Base-Base interactions energy: -262.337 where: short stacking energy: -123.115 Base-Backbone interact. energy: -1.297 local terms energy: -124.028102 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -37.649 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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -382.987599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.987599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.987599 (E_RNA) where: Base-Base interactions energy: -261.096 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.001 local terms energy: -121.890383 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -377.363857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.363857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.363857 (E_RNA) where: Base-Base interactions energy: -256.258 where: short stacking energy: -112.721 Base-Backbone interact. energy: -0.008 local terms energy: -121.098454 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -318.823699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.823699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.823699 (E_RNA) where: Base-Base interactions energy: -216.292 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.309 local terms energy: -102.222687 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -23.178 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: 343 Temperature: 1.150000 Total energy: -317.516300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.516300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.516300 (E_RNA) where: Base-Base interactions energy: -209.125 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.808 local terms energy: -107.583603 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -305.229646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.229646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.229646 (E_RNA) where: Base-Base interactions energy: -206.112 where: short stacking energy: -96.893 Base-Backbone interact. energy: -1.170 local terms energy: -97.947999 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -253.223099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.223099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.223099 (E_RNA) where: Base-Base interactions energy: -174.681 where: short stacking energy: -71.180 Base-Backbone interact. energy: -0.197 local terms energy: -78.345308 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -179.121904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.121904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.121904 (E_RNA) where: Base-Base interactions energy: -105.887 where: short stacking energy: -51.806 Base-Backbone interact. energy: -0.284 local terms energy: -72.950647 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -4.200 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: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -114.452500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.452500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.452500 (E_RNA) where: Base-Base interactions energy: -52.304 where: short stacking energy: -44.500 Base-Backbone interact. energy: 0.858 local terms energy: -63.006247 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -4.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -398.213814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.213814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.213814 (E_RNA) where: Base-Base interactions energy: -268.033 where: short stacking energy: -123.287 Base-Backbone interact. energy: -0.400 local terms energy: -129.781158 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -37.927 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: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -379.794499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.794499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.794499 (E_RNA) where: Base-Base interactions energy: -256.716 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.611 local terms energy: -122.467801 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -375.459940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.459940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.459940 (E_RNA) where: Base-Base interactions energy: -258.484 where: short stacking energy: -119.829 Base-Backbone interact. energy: -0.018 local terms energy: -116.958436 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -36.086 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: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -361.799207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.799207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.799207 (E_RNA) where: Base-Base interactions energy: -258.803 where: short stacking energy: -112.822 Base-Backbone interact. energy: -0.724 local terms energy: -102.272813 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -14.618 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -330.113098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.113098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.113098 (E_RNA) where: Base-Base interactions energy: -232.072 where: short stacking energy: -89.221 Base-Backbone interact. energy: 0.825 local terms energy: -98.866222 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -16.334 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: 344 Temperature: 1.150000 Total energy: -310.041469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.041469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.041469 (E_RNA) where: Base-Base interactions energy: -207.697 where: short stacking energy: -81.585 Base-Backbone interact. energy: -0.611 local terms energy: -101.733580 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -22.989 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: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -305.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.150421 (E_RNA) where: Base-Base interactions energy: -195.214 where: short stacking energy: -84.924 Base-Backbone interact. energy: -0.395 local terms energy: -109.541071 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -12.720 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: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -219.649597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.649597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.649597 (E_RNA) where: Base-Base interactions energy: -131.397 where: short stacking energy: -70.346 Base-Backbone interact. energy: -0.700 local terms energy: -87.552491 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -14.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -186.803237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.803237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.803237 (E_RNA) where: Base-Base interactions energy: -100.133 where: short stacking energy: -49.499 Base-Backbone interact. energy: -0.189 local terms energy: -86.481115 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -109.232456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.232456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.232456 (E_RNA) where: Base-Base interactions energy: -42.329 where: short stacking energy: -42.329 Base-Backbone interact. energy: 2.795 local terms energy: -69.698311 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -12.030 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: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -387.973403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.973403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.973403 (E_RNA) where: Base-Base interactions energy: -263.676 where: short stacking energy: -116.506 Base-Backbone interact. energy: -0.093 local terms energy: -124.204203 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -18.197 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: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -382.610340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.610340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.610340 (E_RNA) where: Base-Base interactions energy: -253.398 where: short stacking energy: -112.533 Base-Backbone interact. energy: -0.024 local terms energy: -129.188624 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -33.974 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: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -378.822696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.822696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.822696 (E_RNA) where: Base-Base interactions energy: -262.039 where: short stacking energy: -123.616 Base-Backbone interact. energy: -0.150 local terms energy: -116.634033 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -355.518371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.518371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.518371 (E_RNA) where: Base-Base interactions energy: -238.240 where: short stacking energy: -104.971 Base-Backbone interact. energy: -0.657 local terms energy: -116.620622 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -17.055 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: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -324.179615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.179615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.179615 (E_RNA) where: Base-Base interactions energy: -214.977 where: short stacking energy: -87.936 Base-Backbone interact. energy: -0.118 local terms energy: -109.084276 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -318.941609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.941609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.941609 (E_RNA) where: Base-Base interactions energy: -209.804 where: short stacking energy: -82.053 Base-Backbone interact. energy: -0.095 local terms energy: -109.042947 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -307.748758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.748758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.748758 (E_RNA) where: Base-Base interactions energy: -213.098 where: short stacking energy: -87.346 Base-Backbone interact. energy: -0.111 local terms energy: -94.540448 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -196.720710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.720710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.720710 (E_RNA) where: Base-Base interactions energy: -110.850 where: short stacking energy: -52.493 Base-Backbone interact. energy: -0.188 local terms energy: -85.682358 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -12.463 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: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -224.964771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.964771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.964771 (E_RNA) where: Base-Base interactions energy: -137.474 where: short stacking energy: -57.334 Base-Backbone interact. energy: -1.685 local terms energy: -85.805784 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -9.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -106.459598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.459598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.459598 (E_RNA) where: Base-Base interactions energy: -38.232 where: short stacking energy: -31.728 Base-Backbone interact. energy: -0.036 local terms energy: -68.191051 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: 1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -391.932216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.932216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.932216 (E_RNA) where: Base-Base interactions energy: -267.179 where: short stacking energy: -125.143 Base-Backbone interact. energy: -0.758 local terms energy: -123.995278 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -17.657 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -392.192922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.192922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.192922 (E_RNA) where: Base-Base interactions energy: -266.898 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.788 local terms energy: -124.506904 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -37.359 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: 346 Temperature: 1.000000 Total energy: -380.825595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.825595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.825595 (E_RNA) where: Base-Base interactions energy: -259.497 where: short stacking energy: -119.107 Base-Backbone interact. energy: -0.140 local terms energy: -121.188052 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -36.005 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: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -366.259527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.259527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.259527 (E_RNA) where: Base-Base interactions energy: -246.806 where: short stacking energy: -108.735 Base-Backbone interact. energy: -0.560 local terms energy: -118.893613 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -32.086 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: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -368.125053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.125053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.125053 (E_RNA) where: Base-Base interactions energy: -249.189 where: short stacking energy: -110.346 Base-Backbone interact. energy: -0.066 local terms energy: -118.870215 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -282.757359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.757359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.757359 (E_RNA) where: Base-Base interactions energy: -180.383 where: short stacking energy: -73.894 Base-Backbone interact. energy: -0.383 local terms energy: -101.991292 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -286.502420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.502420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.502420 (E_RNA) where: Base-Base interactions energy: -189.323 where: short stacking energy: -85.092 Base-Backbone interact. energy: -0.450 local terms energy: -96.729460 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -20.428 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: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -175.379416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.379416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.379416 (E_RNA) where: Base-Base interactions energy: -87.309 where: short stacking energy: -47.890 Base-Backbone interact. energy: -0.504 local terms energy: -87.566827 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -231.661359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.661359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.661359 (E_RNA) where: Base-Base interactions energy: -136.884 where: short stacking energy: -61.144 Base-Backbone interact. energy: -0.682 local terms energy: -94.095064 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -107.597820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.597820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.597820 (E_RNA) where: Base-Base interactions energy: -37.401 where: short stacking energy: -27.261 Base-Backbone interact. energy: -0.326 local terms energy: -69.870901 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -395.215288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.215288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.215288 (E_RNA) where: Base-Base interactions energy: -272.922 where: short stacking energy: -128.150 Base-Backbone interact. energy: -0.339 local terms energy: -121.954040 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -397.523488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.523488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.523488 (E_RNA) where: Base-Base interactions energy: -266.879 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.802 local terms energy: -129.841971 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -19.119 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: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -379.482636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.482636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.482636 (E_RNA) where: Base-Base interactions energy: -263.676 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.310 local terms energy: -115.496912 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -372.442941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.442941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.442941 (E_RNA) where: Base-Base interactions energy: -255.042 where: short stacking energy: -113.954 Base-Backbone interact. energy: -0.540 local terms energy: -116.860704 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -360.031782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.031782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.031782 (E_RNA) where: Base-Base interactions energy: -250.087 where: short stacking energy: -110.840 Base-Backbone interact. energy: -0.312 local terms energy: -109.632803 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -295.775491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.775491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.775491 (E_RNA) where: Base-Base interactions energy: -201.120 where: short stacking energy: -80.529 Base-Backbone interact. energy: -0.464 local terms energy: -94.191587 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -306.075060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.075060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.075060 (E_RNA) where: Base-Base interactions energy: -206.871 where: short stacking energy: -84.131 Base-Backbone interact. energy: -0.691 local terms energy: -98.512845 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -23.260 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: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -254.770102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.770102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.770102 (E_RNA) where: Base-Base interactions energy: -168.424 where: short stacking energy: -79.098 Base-Backbone interact. energy: -0.698 local terms energy: -85.647677 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -20.678 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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -208.091196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.091196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.091196 (E_RNA) where: Base-Base interactions energy: -126.888 where: short stacking energy: -51.306 Base-Backbone interact. energy: -0.326 local terms energy: -80.877910 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -7.398 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: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -106.893101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.893101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.893101 (E_RNA) where: Base-Base interactions energy: -44.577 where: short stacking energy: -20.804 Base-Backbone interact. energy: -0.128 local terms energy: -62.187686 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: 6.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -390.280744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.280744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.280744 (E_RNA) where: Base-Base interactions energy: -269.324 where: short stacking energy: -120.501 Base-Backbone interact. energy: -0.329 local terms energy: -120.626823 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -19.240 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: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -386.590071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.590071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.590071 (E_RNA) where: Base-Base interactions energy: -260.569 where: short stacking energy: -113.135 Base-Backbone interact. energy: -0.912 local terms energy: -125.109066 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -365.580220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.580220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.580220 (E_RNA) where: Base-Base interactions energy: -249.996 where: short stacking energy: -113.158 Base-Backbone interact. energy: -0.429 local terms energy: -115.154489 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -366.488205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.488205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.488205 (E_RNA) where: Base-Base interactions energy: -252.460 where: short stacking energy: -116.569 Base-Backbone interact. energy: -1.697 local terms energy: -112.331614 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -33.790 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -327.906179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.906179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.906179 (E_RNA) where: Base-Base interactions energy: -223.334 where: short stacking energy: -102.791 Base-Backbone interact. energy: -0.122 local terms energy: -104.449659 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -29.281 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: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -357.701626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.701626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.701626 (E_RNA) where: Base-Base interactions energy: -240.918 where: short stacking energy: -103.478 Base-Backbone interact. energy: -0.936 local terms energy: -115.848089 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -30.917 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: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -317.063337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.063337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.063337 (E_RNA) where: Base-Base interactions energy: -212.063 where: short stacking energy: -99.097 Base-Backbone interact. energy: -0.286 local terms energy: -104.713603 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -15.093 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: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -241.703328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.703328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.703328 (E_RNA) where: Base-Base interactions energy: -157.603 where: short stacking energy: -62.544 Base-Backbone interact. energy: -0.701 local terms energy: -83.399243 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -183.348799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.348799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.348799 (E_RNA) where: Base-Base interactions energy: -108.640 where: short stacking energy: -53.907 Base-Backbone interact. energy: -0.435 local terms energy: -74.273869 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -110.379778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.379778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.379778 (E_RNA) where: Base-Base interactions energy: -47.084 where: short stacking energy: -28.354 Base-Backbone interact. energy: 0.613 local terms energy: -63.908599 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -389.634544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.634544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.634544 (E_RNA) where: Base-Base interactions energy: -269.378 where: short stacking energy: -116.250 Base-Backbone interact. energy: -0.753 local terms energy: -119.503416 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -33.603 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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -386.762308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.762308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.762308 (E_RNA) where: Base-Base interactions energy: -259.801 where: short stacking energy: -121.174 Base-Backbone interact. energy: -0.008 local terms energy: -126.953762 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -37.421 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: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -383.776344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.776344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.776344 (E_RNA) where: Base-Base interactions energy: -255.683 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.645 local terms energy: -127.447856 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -370.760569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.760569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.760569 (E_RNA) where: Base-Base interactions energy: -248.636 where: short stacking energy: -112.555 Base-Backbone interact. energy: -0.749 local terms energy: -121.376108 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -19.120 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: 349 Temperature: 1.100000 Total energy: -331.194787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.194787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.194787 (E_RNA) where: Base-Base interactions energy: -227.332 where: short stacking energy: -100.321 Base-Backbone interact. energy: 0.051 local terms energy: -103.914126 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -326.843183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.843183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.843183 (E_RNA) where: Base-Base interactions energy: -219.865 where: short stacking energy: -98.910 Base-Backbone interact. energy: -0.006 local terms energy: -106.972245 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -347.959298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.959298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.959298 (E_RNA) where: Base-Base interactions energy: -237.626 where: short stacking energy: -109.767 Base-Backbone interact. energy: -0.242 local terms energy: -110.091126 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -151.079002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.079002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.079002 (E_RNA) where: Base-Base interactions energy: -82.655 where: short stacking energy: -40.345 Base-Backbone interact. energy: 0.571 local terms energy: -68.995490 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -1.908 tors. eta vs tors. theta energy: -7.686 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: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -213.369667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.369667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.369667 (E_RNA) where: Base-Base interactions energy: -133.348 where: short stacking energy: -62.509 Base-Backbone interact. energy: 2.329 local terms energy: -82.350625 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -13.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -114.451979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.451979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.451979 (E_RNA) where: Base-Base interactions energy: -52.965 where: short stacking energy: -35.667 Base-Backbone interact. energy: 0.334 local terms energy: -61.820664 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -388.763128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.763128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.763128 (E_RNA) where: Base-Base interactions energy: -260.360 where: short stacking energy: -116.350 Base-Backbone interact. energy: -2.117 local terms energy: -126.285348 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -18.743 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -384.942791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.942791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.942791 (E_RNA) where: Base-Base interactions energy: -256.205 where: short stacking energy: -115.207 Base-Backbone interact. energy: -0.482 local terms energy: -128.256455 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -18.606 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: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -374.964313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.964313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.964313 (E_RNA) where: Base-Base interactions energy: -258.035 where: short stacking energy: -106.564 Base-Backbone interact. energy: -0.916 local terms energy: -116.013249 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -15.985 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: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -372.867438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.867438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.867438 (E_RNA) where: Base-Base interactions energy: -247.517 where: short stacking energy: -111.154 Base-Backbone interact. energy: -0.158 local terms energy: -125.193215 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -34.184 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -321.090440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.090440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.090440 (E_RNA) where: Base-Base interactions energy: -229.283 where: short stacking energy: -96.540 Base-Backbone interact. energy: 0.156 local terms energy: -91.963083 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -23.785 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: 350 Temperature: 1.150000 Total energy: -320.084472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.084472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.084472 (E_RNA) where: Base-Base interactions energy: -223.725 where: short stacking energy: -94.890 Base-Backbone interact. energy: -0.238 local terms energy: -96.121961 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -14.511 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: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -354.905576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.905576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.905576 (E_RNA) where: Base-Base interactions energy: -244.270 where: short stacking energy: -104.155 Base-Backbone interact. energy: -0.196 local terms energy: -110.439929 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -122.290687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.290687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.290687 (E_RNA) where: Base-Base interactions energy: -39.876 where: short stacking energy: -32.822 Base-Backbone interact. energy: -0.907 local terms energy: -81.507767 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -7.324 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: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -196.587148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.587148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.587148 (E_RNA) where: Base-Base interactions energy: -109.254 where: short stacking energy: -56.623 Base-Backbone interact. energy: -0.617 local terms energy: -86.716652 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -110.330550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.330550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.330550 (E_RNA) where: Base-Base interactions energy: -50.976 where: short stacking energy: -39.054 Base-Backbone interact. energy: -0.127 local terms energy: -59.226915 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: 1.550 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: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -385.475228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.475228 (E_RNA) where: Base-Base interactions energy: -263.495 where: short stacking energy: -117.338 Base-Backbone interact. energy: -0.819 local terms energy: -121.160631 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -34.616 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: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -379.517865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.517865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.517865 (E_RNA) where: Base-Base interactions energy: -253.693 where: short stacking energy: -110.073 Base-Backbone interact. energy: -0.027 local terms energy: -125.797582 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -379.876830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.876830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.876830 (E_RNA) where: Base-Base interactions energy: -259.899 where: short stacking energy: -117.507 Base-Backbone interact. energy: -0.610 local terms energy: -119.368038 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -367.618880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.618880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.618880 (E_RNA) where: Base-Base interactions energy: -250.415 where: short stacking energy: -114.817 Base-Backbone interact. energy: -0.039 local terms energy: -117.165464 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -310.774619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.774619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.774619 (E_RNA) where: Base-Base interactions energy: -206.911 where: short stacking energy: -86.795 Base-Backbone interact. energy: -0.636 local terms energy: -103.228105 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -24.901 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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -352.056370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.056370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.056370 (E_RNA) where: Base-Base interactions energy: -238.878 where: short stacking energy: -108.953 Base-Backbone interact. energy: -0.111 local terms energy: -113.066744 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -12.145 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: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -327.915047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.915047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.915047 (E_RNA) where: Base-Base interactions energy: -223.279 where: short stacking energy: -95.028 Base-Backbone interact. energy: -0.024 local terms energy: -104.612730 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -15.771 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: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -212.475551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.475551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.475551 (E_RNA) where: Base-Base interactions energy: -136.014 where: short stacking energy: -57.695 Base-Backbone interact. energy: 2.226 local terms energy: -78.687057 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -119.705776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.705776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.705776 (E_RNA) where: Base-Base interactions energy: -45.613 where: short stacking energy: -33.070 Base-Backbone interact. energy: -0.515 local terms energy: -73.577918 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -5.801 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: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -128.145770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.145770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.145770 (E_RNA) where: Base-Base interactions energy: -64.888 where: short stacking energy: -39.788 Base-Backbone interact. energy: -1.375 local terms energy: -61.882716 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -15.198 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: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -392.473245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.473245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.473245 (E_RNA) where: Base-Base interactions energy: -264.814 where: short stacking energy: -116.459 Base-Backbone interact. energy: -0.218 local terms energy: -127.441680 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -19.006 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: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -381.952181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.952181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.952181 (E_RNA) where: Base-Base interactions energy: -254.314 where: short stacking energy: -120.388 Base-Backbone interact. energy: -0.601 local terms energy: -127.037376 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -382.125495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.125495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.125495 (E_RNA) where: Base-Base interactions energy: -256.471 where: short stacking energy: -109.476 Base-Backbone interact. energy: -0.084 local terms energy: -125.570370 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -376.291432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.291432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.291432 (E_RNA) where: Base-Base interactions energy: -258.897 where: short stacking energy: -119.309 Base-Backbone interact. energy: -0.037 local terms energy: -117.356914 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -37.209 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: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -360.841051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.841051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.841051 (E_RNA) where: Base-Base interactions energy: -241.627 where: short stacking energy: -102.322 Base-Backbone interact. energy: -0.069 local terms energy: -119.145201 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -290.942515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.942515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.942515 (E_RNA) where: Base-Base interactions energy: -204.782 where: short stacking energy: -75.870 Base-Backbone interact. energy: -0.585 local terms energy: -85.575849 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -309.078840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.078840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.078840 (E_RNA) where: Base-Base interactions energy: -208.401 where: short stacking energy: -83.011 Base-Backbone interact. energy: -0.257 local terms energy: -100.420167 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -210.536412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.536412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.536412 (E_RNA) where: Base-Base interactions energy: -124.756 where: short stacking energy: -55.808 Base-Backbone interact. energy: -0.551 local terms energy: -85.229887 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -122.428318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.428318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.428318 (E_RNA) where: Base-Base interactions energy: -53.058 where: short stacking energy: -52.314 Base-Backbone interact. energy: -0.094 local terms energy: -69.277095 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -104.577795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.577795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.577795 (E_RNA) where: Base-Base interactions energy: -35.034 where: short stacking energy: -29.808 Base-Backbone interact. energy: -1.539 local terms energy: -68.004852 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -391.096285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.096285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.096285 (E_RNA) where: Base-Base interactions energy: -268.564 where: short stacking energy: -119.228 Base-Backbone interact. energy: -1.428 local terms energy: -121.103918 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -389.673651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.673651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.673651 (E_RNA) where: Base-Base interactions energy: -263.300 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.029 local terms energy: -126.344878 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -383.610739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.610739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.610739 (E_RNA) where: Base-Base interactions energy: -254.558 where: short stacking energy: -114.209 Base-Backbone interact. energy: -1.795 local terms energy: -127.258140 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -366.650464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.650464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.650464 (E_RNA) where: Base-Base interactions energy: -252.260 where: short stacking energy: -112.344 Base-Backbone interact. energy: -1.031 local terms energy: -113.358872 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -357.997851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.997851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.997851 (E_RNA) where: Base-Base interactions energy: -239.574 where: short stacking energy: -101.169 Base-Backbone interact. energy: -1.189 local terms energy: -117.234923 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -316.109703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.109703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.109703 (E_RNA) where: Base-Base interactions energy: -211.468 where: short stacking energy: -77.099 Base-Backbone interact. energy: -0.247 local terms energy: -104.395493 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -25.839 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: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -289.508306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.508306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.508306 (E_RNA) where: Base-Base interactions energy: -194.897 where: short stacking energy: -73.581 Base-Backbone interact. energy: -1.247 local terms energy: -93.363664 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -222.126629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.126629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.126629 (E_RNA) where: Base-Base interactions energy: -136.858 where: short stacking energy: -60.599 Base-Backbone interact. energy: -0.101 local terms energy: -85.167220 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -12.042 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: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -118.398132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.398132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.398132 (E_RNA) where: Base-Base interactions energy: -41.910 where: short stacking energy: -30.897 Base-Backbone interact. energy: -1.062 local terms energy: -75.426056 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -107.244600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.244600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.244600 (E_RNA) where: Base-Base interactions energy: -33.506 where: short stacking energy: -33.623 Base-Backbone interact. energy: -0.361 local terms energy: -73.377610 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -394.863565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.863565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.863565 (E_RNA) where: Base-Base interactions energy: -266.183 where: short stacking energy: -126.683 Base-Backbone interact. energy: -0.304 local terms energy: -128.376812 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -18.675 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: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -380.961231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.961231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.961231 (E_RNA) where: Base-Base interactions energy: -261.181 where: short stacking energy: -118.010 Base-Backbone interact. energy: -0.632 local terms energy: -119.148038 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -20.060 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: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -380.235339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.235339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.235339 (E_RNA) where: Base-Base interactions energy: -253.376 where: short stacking energy: -111.098 Base-Backbone interact. energy: -0.038 local terms energy: -126.821237 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -35.144 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -366.862935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.862935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.862935 (E_RNA) where: Base-Base interactions energy: -248.935 where: short stacking energy: -114.393 Base-Backbone interact. energy: 2.485 local terms energy: -120.412663 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -359.565427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.565427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.565427 (E_RNA) where: Base-Base interactions energy: -248.383 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.081 local terms energy: -111.101232 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -332.803558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.803558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.803558 (E_RNA) where: Base-Base interactions energy: -216.059 where: short stacking energy: -94.689 Base-Backbone interact. energy: -2.490 local terms energy: -114.254789 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -31.927 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: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -298.243555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.243555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.243555 (E_RNA) where: Base-Base interactions energy: -196.551 where: short stacking energy: -82.060 Base-Backbone interact. energy: 1.385 local terms energy: -103.077460 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -216.946961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.946961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.946961 (E_RNA) where: Base-Base interactions energy: -133.890 where: short stacking energy: -57.701 Base-Backbone interact. energy: -1.605 local terms energy: -81.452211 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -127.436387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.436387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.436387 (E_RNA) where: Base-Base interactions energy: -44.151 where: short stacking energy: -43.004 Base-Backbone interact. energy: -0.295 local terms energy: -82.990720 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -105.570346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.570346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.570346 (E_RNA) where: Base-Base interactions energy: -31.270 where: short stacking energy: -29.155 Base-Backbone interact. energy: -0.227 local terms energy: -74.073934 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -14.303 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: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -385.848877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.848877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.848877 (E_RNA) where: Base-Base interactions energy: -261.040 where: short stacking energy: -115.448 Base-Backbone interact. energy: -0.002 local terms energy: -124.806492 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -38.416 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: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -386.146091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.146091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.146091 (E_RNA) where: Base-Base interactions energy: -256.981 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.033 local terms energy: -129.132081 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -380.185566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.185566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.185566 (E_RNA) where: Base-Base interactions energy: -262.816 where: short stacking energy: -113.410 Base-Backbone interact. energy: -0.013 local terms energy: -117.357068 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -383.194950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.194950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.194950 (E_RNA) where: Base-Base interactions energy: -258.362 where: short stacking energy: -110.298 Base-Backbone interact. energy: -0.430 local terms energy: -124.403218 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -354.670628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.670628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.670628 (E_RNA) where: Base-Base interactions energy: -240.481 where: short stacking energy: -107.611 Base-Backbone interact. energy: -1.003 local terms energy: -113.186535 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -304.182733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.182733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.182733 (E_RNA) where: Base-Base interactions energy: -199.259 where: short stacking energy: -86.783 Base-Backbone interact. energy: -0.070 local terms energy: -104.853621 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -322.027023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.027023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.027023 (E_RNA) where: Base-Base interactions energy: -221.134 where: short stacking energy: -85.986 Base-Backbone interact. energy: -0.167 local terms energy: -100.726436 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -211.614941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.614941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.614941 (E_RNA) where: Base-Base interactions energy: -133.855 where: short stacking energy: -59.732 Base-Backbone interact. energy: -0.646 local terms energy: -77.113962 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -100.410143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.410143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.410143 (E_RNA) where: Base-Base interactions energy: -31.613 where: short stacking energy: -31.613 Base-Backbone interact. energy: -0.277 local terms energy: -68.519969 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -19.254 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: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -114.241222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.241222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.241222 (E_RNA) where: Base-Base interactions energy: -41.616 where: short stacking energy: -40.323 Base-Backbone interact. energy: -0.272 local terms energy: -72.352664 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -390.738784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.738784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.738784 (E_RNA) where: Base-Base interactions energy: -275.684 where: short stacking energy: -123.032 Base-Backbone interact. energy: 0.050 local terms energy: -115.104899 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -382.099544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.099544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.099544 (E_RNA) where: Base-Base interactions energy: -258.078 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.206 local terms energy: -123.815107 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -17.044 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: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -381.223615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.223615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.223615 (E_RNA) where: Base-Base interactions energy: -252.256 where: short stacking energy: -120.952 Base-Backbone interact. energy: -0.001 local terms energy: -128.966773 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -365.730503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.730503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.730503 (E_RNA) where: Base-Base interactions energy: -243.090 where: short stacking energy: -111.878 Base-Backbone interact. energy: -2.549 local terms energy: -120.091501 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -365.439843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.439843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.439843 (E_RNA) where: Base-Base interactions energy: -256.866 where: short stacking energy: -115.987 Base-Backbone interact. energy: -0.001 local terms energy: -108.573057 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -310.948862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.948862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.948862 (E_RNA) where: Base-Base interactions energy: -208.555 where: short stacking energy: -88.081 Base-Backbone interact. energy: -0.871 local terms energy: -101.522563 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -28.505 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -317.202767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.202767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.202767 (E_RNA) where: Base-Base interactions energy: -213.055 where: short stacking energy: -92.394 Base-Backbone interact. energy: -0.366 local terms energy: -103.781323 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -212.351288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.351288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.351288 (E_RNA) where: Base-Base interactions energy: -128.230 where: short stacking energy: -65.192 Base-Backbone interact. energy: 2.439 local terms energy: -86.560767 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -107.888953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.888953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.888953 (E_RNA) where: Base-Base interactions energy: -46.294 where: short stacking energy: -33.027 Base-Backbone interact. energy: 0.468 local terms energy: -62.063101 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: 2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -113.342241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.342241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.342241 (E_RNA) where: Base-Base interactions energy: -40.730 where: short stacking energy: -37.108 Base-Backbone interact. energy: -0.313 local terms energy: -72.299178 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -396.579275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.579275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.579275 (E_RNA) where: Base-Base interactions energy: -275.178 where: short stacking energy: -123.808 Base-Backbone interact. energy: -0.010 local terms energy: -121.391138 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -375.817264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.817264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.817264 (E_RNA) where: Base-Base interactions energy: -254.849 where: short stacking energy: -113.504 Base-Backbone interact. energy: -0.023 local terms energy: -120.945369 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -385.355585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.355585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.355585 (E_RNA) where: Base-Base interactions energy: -262.635 where: short stacking energy: -111.260 Base-Backbone interact. energy: -0.879 local terms energy: -121.841333 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -17.529 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: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -373.302222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.302222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.302222 (E_RNA) where: Base-Base interactions energy: -255.573 where: short stacking energy: -121.367 Base-Backbone interact. energy: -0.011 local terms energy: -117.718409 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -32.274 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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -354.704900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.704900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.704900 (E_RNA) where: Base-Base interactions energy: -242.126 where: short stacking energy: -104.479 Base-Backbone interact. energy: -0.126 local terms energy: -112.452965 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -310.925628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.925628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.925628 (E_RNA) where: Base-Base interactions energy: -217.039 where: short stacking energy: -100.520 Base-Backbone interact. energy: -0.014 local terms energy: -93.873092 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -310.826052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.826052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.826052 (E_RNA) where: Base-Base interactions energy: -206.225 where: short stacking energy: -93.484 Base-Backbone interact. energy: -0.213 local terms energy: -104.388427 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -118.634326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.634326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.634326 (E_RNA) where: Base-Base interactions energy: -37.947 where: short stacking energy: -37.947 Base-Backbone interact. energy: -0.228 local terms energy: -80.458980 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -6.753 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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -220.250462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.250462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.250462 (E_RNA) where: Base-Base interactions energy: -127.358 where: short stacking energy: -58.984 Base-Backbone interact. energy: -0.298 local terms energy: -92.594716 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -116.487880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.487880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.487880 (E_RNA) where: Base-Base interactions energy: -43.580 where: short stacking energy: -39.940 Base-Backbone interact. energy: 0.511 local terms energy: -73.418688 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -8.886 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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -390.793353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.793353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.793353 (E_RNA) where: Base-Base interactions energy: -269.471 where: short stacking energy: -118.537 Base-Backbone interact. energy: -2.931 local terms energy: -118.391761 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -385.876800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.876800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.876800 (E_RNA) where: Base-Base interactions energy: -265.138 where: short stacking energy: -116.210 Base-Backbone interact. energy: -0.010 local terms energy: -120.728905 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -370.172181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.172181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.172181 (E_RNA) where: Base-Base interactions energy: -255.160 where: short stacking energy: -125.358 Base-Backbone interact. energy: -0.235 local terms energy: -114.777185 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -366.089119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.089119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.089119 (E_RNA) where: Base-Base interactions energy: -253.144 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.301 local terms energy: -112.644203 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -363.205380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.205380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.205380 (E_RNA) where: Base-Base interactions energy: -254.150 where: short stacking energy: -110.273 Base-Backbone interact. energy: -0.001 local terms energy: -109.054598 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -278.896318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.896318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.896318 (E_RNA) where: Base-Base interactions energy: -169.100 where: short stacking energy: -79.977 Base-Backbone interact. energy: -0.141 local terms energy: -109.655643 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -312.125961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.125961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.125961 (E_RNA) where: Base-Base interactions energy: -208.339 where: short stacking energy: -94.052 Base-Backbone interact. energy: -0.650 local terms energy: -103.136694 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -28.134 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: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -113.940680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.940680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.940680 (E_RNA) where: Base-Base interactions energy: -42.872 where: short stacking energy: -42.872 Base-Backbone interact. energy: 0.255 local terms energy: -71.323371 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -218.640845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.640845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.640845 (E_RNA) where: Base-Base interactions energy: -131.121 where: short stacking energy: -66.435 Base-Backbone interact. energy: -0.642 local terms energy: -86.877348 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -106.762013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.762013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.762013 (E_RNA) where: Base-Base interactions energy: -35.801 where: short stacking energy: -33.397 Base-Backbone interact. energy: -1.218 local terms energy: -69.743528 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: 4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -399.535571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.535571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.535571 (E_RNA) where: Base-Base interactions energy: -271.648 where: short stacking energy: -125.039 Base-Backbone interact. energy: -0.272 local terms energy: -127.616057 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -385.951914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.951914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.951914 (E_RNA) where: Base-Base interactions energy: -266.564 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.008 local terms energy: -119.379676 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -15.519 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: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -376.591016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.591016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.591016 (E_RNA) where: Base-Base interactions energy: -251.369 where: short stacking energy: -115.787 Base-Backbone interact. energy: -2.576 local terms energy: -122.645692 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -382.630740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.630740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.630740 (E_RNA) where: Base-Base interactions energy: -257.236 where: short stacking energy: -119.042 Base-Backbone interact. energy: -0.013 local terms energy: -125.381939 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -19.920 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: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -356.928910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.928910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.928910 (E_RNA) where: Base-Base interactions energy: -237.936 where: short stacking energy: -109.224 Base-Backbone interact. energy: -0.064 local terms energy: -118.928746 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -313.631183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.631183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.631183 (E_RNA) where: Base-Base interactions energy: -214.178 where: short stacking energy: -91.854 Base-Backbone interact. energy: -0.774 local terms energy: -98.679621 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -277.527853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.527853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.527853 (E_RNA) where: Base-Base interactions energy: -170.245 where: short stacking energy: -75.293 Base-Backbone interact. energy: -0.472 local terms energy: -106.811389 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -230.935209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.935209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.935209 (E_RNA) where: Base-Base interactions energy: -145.745 where: short stacking energy: -63.018 Base-Backbone interact. energy: -0.923 local terms energy: -84.267519 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -111.954631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.954631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.954631 (E_RNA) where: Base-Base interactions energy: -50.742 where: short stacking energy: -42.969 Base-Backbone interact. energy: 0.893 local terms energy: -62.106127 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -7.491 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: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -109.369962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.369962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.369962 (E_RNA) where: Base-Base interactions energy: -35.216 where: short stacking energy: -23.684 Base-Backbone interact. energy: -0.414 local terms energy: -73.740110 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -393.119193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.119193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.119193 (E_RNA) where: Base-Base interactions energy: -271.379 where: short stacking energy: -125.625 Base-Backbone interact. energy: -0.196 local terms energy: -121.543634 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -381.289110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.289110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.289110 (E_RNA) where: Base-Base interactions energy: -254.676 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.530 local terms energy: -126.083354 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -371.879994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.879994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.879994 (E_RNA) where: Base-Base interactions energy: -254.853 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.048 local terms energy: -116.978937 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -372.414474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.414474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.414474 (E_RNA) where: Base-Base interactions energy: -260.800 where: short stacking energy: -114.470 Base-Backbone interact. energy: -0.023 local terms energy: -111.591035 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -309.400567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.400567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.400567 (E_RNA) where: Base-Base interactions energy: -209.136 where: short stacking energy: -86.033 Base-Backbone interact. energy: -0.134 local terms energy: -100.130803 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -23.022 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: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -326.892496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.892496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.892496 (E_RNA) where: Base-Base interactions energy: -221.984 where: short stacking energy: -89.544 Base-Backbone interact. energy: -1.036 local terms energy: -103.873342 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -262.769539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.769539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.769539 (E_RNA) where: Base-Base interactions energy: -162.036 where: short stacking energy: -72.401 Base-Backbone interact. energy: 2.175 local terms energy: -102.908772 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -230.707187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.707187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.707187 (E_RNA) where: Base-Base interactions energy: -156.818 where: short stacking energy: -70.448 Base-Backbone interact. energy: -0.832 local terms energy: -73.057239 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -110.622305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.622305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.622305 (E_RNA) where: Base-Base interactions energy: -40.347 where: short stacking energy: -36.793 Base-Backbone interact. energy: -0.045 local terms energy: -70.230516 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -115.597847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.597847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.597847 (E_RNA) where: Base-Base interactions energy: -48.440 where: short stacking energy: -44.836 Base-Backbone interact. energy: -0.442 local terms energy: -66.715176 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -3.955 tors. eta vs tors. theta energy: -7.680 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: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -394.805129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.805129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.805129 (E_RNA) where: Base-Base interactions energy: -270.697 where: short stacking energy: -117.702 Base-Backbone interact. energy: -0.641 local terms energy: -123.467384 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -384.896807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.896807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.896807 (E_RNA) where: Base-Base interactions energy: -264.719 where: short stacking energy: -117.070 Base-Backbone interact. energy: -0.391 local terms energy: -119.786937 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -367.639673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.639673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.639673 (E_RNA) where: Base-Base interactions energy: -247.955 where: short stacking energy: -107.207 Base-Backbone interact. energy: -0.308 local terms energy: -119.377363 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -372.917030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.917030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.917030 (E_RNA) where: Base-Base interactions energy: -247.733 where: short stacking energy: -110.533 Base-Backbone interact. energy: -0.006 local terms energy: -125.178037 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -331.301514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.301514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.301514 (E_RNA) where: Base-Base interactions energy: -230.480 where: short stacking energy: -101.144 Base-Backbone interact. energy: -0.008 local terms energy: -100.813220 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -16.437 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: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -345.762162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.762162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.762162 (E_RNA) where: Base-Base interactions energy: -240.369 where: short stacking energy: -103.568 Base-Backbone interact. energy: 1.339 local terms energy: -106.732413 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -27.378 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -320.084068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.084068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.084068 (E_RNA) where: Base-Base interactions energy: -210.873 where: short stacking energy: -86.195 Base-Backbone interact. energy: -0.102 local terms energy: -109.108741 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -25.724 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: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -237.481278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.481278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.481278 (E_RNA) where: Base-Base interactions energy: -155.539 where: short stacking energy: -62.884 Base-Backbone interact. energy: 0.460 local terms energy: -82.402071 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -11.621 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: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -118.052238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.052238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.052238 (E_RNA) where: Base-Base interactions energy: -50.270 where: short stacking energy: -37.968 Base-Backbone interact. energy: 0.073 local terms energy: -67.854575 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -3.626 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: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -127.181356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.181356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.181356 (E_RNA) where: Base-Base interactions energy: -48.612 where: short stacking energy: -39.737 Base-Backbone interact. energy: -0.718 local terms energy: -77.851625 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -395.244784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.244784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.244784 (E_RNA) where: Base-Base interactions energy: -270.300 where: short stacking energy: -124.666 Base-Backbone interact. energy: -0.627 local terms energy: -124.317710 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -393.773535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.773535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.773535 (E_RNA) where: Base-Base interactions energy: -262.935 where: short stacking energy: -113.696 Base-Backbone interact. energy: -0.002 local terms energy: -130.837206 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -382.673011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.673011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.673011 (E_RNA) where: Base-Base interactions energy: -263.594 where: short stacking energy: -114.435 Base-Backbone interact. energy: -0.004 local terms energy: -119.075283 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -379.394871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.394871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.394871 (E_RNA) where: Base-Base interactions energy: -262.285 where: short stacking energy: -113.118 Base-Backbone interact. energy: -0.003 local terms energy: -117.106517 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -339.892103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.892103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.892103 (E_RNA) where: Base-Base interactions energy: -234.979 where: short stacking energy: -99.256 Base-Backbone interact. energy: -0.005 local terms energy: -104.908710 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -29.911 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: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -362.411346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.411346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.411346 (E_RNA) where: Base-Base interactions energy: -249.472 where: short stacking energy: -110.142 Base-Backbone interact. energy: -0.026 local terms energy: -112.912870 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -16.840 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: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -229.911525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.911525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.911525 (E_RNA) where: Base-Base interactions energy: -134.331 where: short stacking energy: -69.448 Base-Backbone interact. energy: -0.841 local terms energy: -94.739724 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -307.216092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.216092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.216092 (E_RNA) where: Base-Base interactions energy: -207.800 where: short stacking energy: -86.931 Base-Backbone interact. energy: -0.056 local terms energy: -99.360704 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -24.044 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: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -129.701953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.701953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.701953 (E_RNA) where: Base-Base interactions energy: -48.538 where: short stacking energy: -37.124 Base-Backbone interact. energy: 1.465 local terms energy: -82.629485 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -112.211574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.211574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.211574 (E_RNA) where: Base-Base interactions energy: -44.757 where: short stacking energy: -32.175 Base-Backbone interact. energy: 4.291 local terms energy: -71.746340 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -394.700241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.700241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.700241 (E_RNA) where: Base-Base interactions energy: -268.618 where: short stacking energy: -120.633 Base-Backbone interact. energy: -0.001 local terms energy: -126.080875 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -378.807178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.807178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.807178 (E_RNA) where: Base-Base interactions energy: -262.279 where: short stacking energy: -109.732 Base-Backbone interact. energy: -0.638 local terms energy: -115.890441 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -377.253216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.253216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.253216 (E_RNA) where: Base-Base interactions energy: -254.971 where: short stacking energy: -111.424 Base-Backbone interact. energy: -0.004 local terms energy: -122.277543 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -367.363420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.363420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.363420 (E_RNA) where: Base-Base interactions energy: -246.148 where: short stacking energy: -112.661 Base-Backbone interact. energy: -1.096 local terms energy: -120.119781 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -33.757 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: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -317.944931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.944931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.944931 (E_RNA) where: Base-Base interactions energy: -218.132 where: short stacking energy: -89.013 Base-Backbone interact. energy: 1.273 local terms energy: -101.086187 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -364.640477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.640477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.640477 (E_RNA) where: Base-Base interactions energy: -246.596 where: short stacking energy: -110.216 Base-Backbone interact. energy: -0.013 local terms energy: -118.031313 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -233.038813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.038813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.038813 (E_RNA) where: Base-Base interactions energy: -138.313 where: short stacking energy: -70.049 Base-Backbone interact. energy: -0.270 local terms energy: -94.455515 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -290.270502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.270502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.270502 (E_RNA) where: Base-Base interactions energy: -197.391 where: short stacking energy: -82.900 Base-Backbone interact. energy: -0.213 local terms energy: -92.666565 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -114.565310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.565310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.565310 (E_RNA) where: Base-Base interactions energy: -52.285 where: short stacking energy: -37.424 Base-Backbone interact. energy: -0.468 local terms energy: -61.811891 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: 3.484 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -98.939095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.939095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.939095 (E_RNA) where: Base-Base interactions energy: -36.067 where: short stacking energy: -34.784 Base-Backbone interact. energy: -0.821 local terms energy: -62.051645 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -390.732580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.732580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.732580 (E_RNA) where: Base-Base interactions energy: -262.517 where: short stacking energy: -128.909 Base-Backbone interact. energy: -0.717 local terms energy: -127.499192 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -393.725595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.725595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.725595 (E_RNA) where: Base-Base interactions energy: -275.530 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.034 local terms energy: -118.161420 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -366.925272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.925272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.925272 (E_RNA) where: Base-Base interactions energy: -258.607 where: short stacking energy: -107.440 Base-Backbone interact. energy: -0.027 local terms energy: -108.291209 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -25.754 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: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -371.037180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.037180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.037180 (E_RNA) where: Base-Base interactions energy: -244.706 where: short stacking energy: -109.630 Base-Backbone interact. energy: -0.199 local terms energy: -126.132626 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -34.712 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: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -367.414207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.414207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.414207 (E_RNA) where: Base-Base interactions energy: -253.475 where: short stacking energy: -110.300 Base-Backbone interact. energy: -0.336 local terms energy: -113.603388 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -33.442 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: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -311.152936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.152936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.152936 (E_RNA) where: Base-Base interactions energy: -213.505 where: short stacking energy: -85.319 Base-Backbone interact. energy: -0.395 local terms energy: -97.253209 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -309.332625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.332625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.332625 (E_RNA) where: Base-Base interactions energy: -207.463 where: short stacking energy: -84.140 Base-Backbone interact. energy: -0.712 local terms energy: -101.157727 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -20.507 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: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -242.431020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.431020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.431020 (E_RNA) where: Base-Base interactions energy: -158.586 where: short stacking energy: -77.887 Base-Backbone interact. energy: -0.183 local terms energy: -83.661901 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -128.074732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.074732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.074732 (E_RNA) where: Base-Base interactions energy: -62.703 where: short stacking energy: -37.198 Base-Backbone interact. energy: -0.332 local terms energy: -65.039501 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -107.087931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.087931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.087931 (E_RNA) where: Base-Base interactions energy: -33.256 where: short stacking energy: -32.181 Base-Backbone interact. energy: -0.790 local terms energy: -73.041612 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -16.837 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: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -396.977978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.977978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.977978 (E_RNA) where: Base-Base interactions energy: -265.116 where: short stacking energy: -123.899 Base-Backbone interact. energy: -0.022 local terms energy: -131.840040 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -18.976 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: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -389.770783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.770783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.770783 (E_RNA) where: Base-Base interactions energy: -265.383 where: short stacking energy: -121.465 Base-Backbone interact. energy: -0.009 local terms energy: -124.379386 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -37.785 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: 365 Temperature: 1.000000 Total energy: -377.807316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.807316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.807316 (E_RNA) where: Base-Base interactions energy: -260.493 where: short stacking energy: -111.269 Base-Backbone interact. energy: -0.005 local terms energy: -117.310017 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -375.993673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.993673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.993673 (E_RNA) where: Base-Base interactions energy: -259.317 where: short stacking energy: -108.948 Base-Backbone interact. energy: -0.224 local terms energy: -116.452350 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -16.936 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: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -358.530608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.530608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.530608 (E_RNA) where: Base-Base interactions energy: -250.163 where: short stacking energy: -107.917 Base-Backbone interact. energy: -0.048 local terms energy: -108.320193 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -312.911937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.911937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.911937 (E_RNA) where: Base-Base interactions energy: -216.670 where: short stacking energy: -102.862 Base-Backbone interact. energy: -0.125 local terms energy: -96.117519 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -26.265 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: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -284.464900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.464900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.464900 (E_RNA) where: Base-Base interactions energy: -190.213 where: short stacking energy: -71.783 Base-Backbone interact. energy: -0.183 local terms energy: -94.069536 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -231.016530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.016530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.016530 (E_RNA) where: Base-Base interactions energy: -143.768 where: short stacking energy: -71.899 Base-Backbone interact. energy: -0.132 local terms energy: -87.115996 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -106.505551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.505551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.505551 (E_RNA) where: Base-Base interactions energy: -33.477 where: short stacking energy: -30.355 Base-Backbone interact. energy: -0.742 local terms energy: -72.286955 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -109.914841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.914841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.914841 (E_RNA) where: Base-Base interactions energy: -38.338 where: short stacking energy: -37.086 Base-Backbone interact. energy: -0.498 local terms energy: -71.079206 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -393.167063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.167063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.167063 (E_RNA) where: Base-Base interactions energy: -269.970 where: short stacking energy: -123.518 Base-Backbone interact. energy: -0.025 local terms energy: -123.172347 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -36.076 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: 366 Temperature: 0.950000 Total energy: -379.287271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.287271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.287271 (E_RNA) where: Base-Base interactions energy: -257.072 where: short stacking energy: -118.125 Base-Backbone interact. energy: -1.655 local terms energy: -120.560608 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -375.879205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.879205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.879205 (E_RNA) where: Base-Base interactions energy: -257.121 where: short stacking energy: -113.298 Base-Backbone interact. energy: 0.870 local terms energy: -119.628713 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -365.418160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.418160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.418160 (E_RNA) where: Base-Base interactions energy: -251.161 where: short stacking energy: -115.675 Base-Backbone interact. energy: -0.592 local terms energy: -113.664999 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -366.602757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.602757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.602757 (E_RNA) where: Base-Base interactions energy: -248.785 where: short stacking energy: -102.648 Base-Backbone interact. energy: -0.654 local terms energy: -117.163532 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -32.325 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: 366 Temperature: 1.150000 Total energy: -303.032516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.032516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.032516 (E_RNA) where: Base-Base interactions energy: -200.252 where: short stacking energy: -90.169 Base-Backbone interact. energy: -0.223 local terms energy: -102.557515 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -313.660293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.660293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.660293 (E_RNA) where: Base-Base interactions energy: -216.975 where: short stacking energy: -93.206 Base-Backbone interact. energy: -0.335 local terms energy: -96.350337 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -27.957 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: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -224.780154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.780154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.780154 (E_RNA) where: Base-Base interactions energy: -140.963 where: short stacking energy: -56.267 Base-Backbone interact. energy: -0.477 local terms energy: -83.339694 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -147.063966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.063966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.063966 (E_RNA) where: Base-Base interactions energy: -81.440 where: short stacking energy: -45.084 Base-Backbone interact. energy: -0.275 local terms energy: -65.349806 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -4.744 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: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -128.383627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.383627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.383627 (E_RNA) where: Base-Base interactions energy: -52.760 where: short stacking energy: -35.715 Base-Backbone interact. energy: 1.310 local terms energy: -76.934071 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -394.473976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.473976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.473976 (E_RNA) where: Base-Base interactions energy: -270.424 where: short stacking energy: -126.241 Base-Backbone interact. energy: -1.255 local terms energy: -122.795875 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -393.019296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.019296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.019296 (E_RNA) where: Base-Base interactions energy: -263.301 where: short stacking energy: -115.694 Base-Backbone interact. energy: -1.421 local terms energy: -128.298021 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -34.128 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -375.916620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.916620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.916620 (E_RNA) where: Base-Base interactions energy: -261.519 where: short stacking energy: -111.496 Base-Backbone interact. energy: -0.029 local terms energy: -114.368925 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -13.710 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: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -382.151238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.151238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.151238 (E_RNA) where: Base-Base interactions energy: -257.738 where: short stacking energy: -120.591 Base-Backbone interact. energy: -0.521 local terms energy: -123.892781 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -19.043 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: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -361.671147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.671147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.671147 (E_RNA) where: Base-Base interactions energy: -246.274 where: short stacking energy: -107.004 Base-Backbone interact. energy: -0.152 local terms energy: -115.245381 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -33.808 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: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -305.936858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.936858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.936858 (E_RNA) where: Base-Base interactions energy: -200.806 where: short stacking energy: -79.862 Base-Backbone interact. energy: 3.026 local terms energy: -108.156711 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -308.637465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.637465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.637465 (E_RNA) where: Base-Base interactions energy: -199.828 where: short stacking energy: -85.972 Base-Backbone interact. energy: -1.005 local terms energy: -107.804523 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -215.077840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.077840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.077840 (E_RNA) where: Base-Base interactions energy: -141.573 where: short stacking energy: -56.278 Base-Backbone interact. energy: -0.535 local terms energy: -72.970126 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -142.049031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.049031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.049031 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -25.911 Base-Backbone interact. energy: 0.531 local terms energy: -76.385272 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -106.827528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.827528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.827528 (E_RNA) where: Base-Base interactions energy: -32.635 where: short stacking energy: -27.706 Base-Backbone interact. energy: -0.408 local terms energy: -73.784325 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -373.225259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.225259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.225259 (E_RNA) where: Base-Base interactions energy: -254.827 where: short stacking energy: -113.148 Base-Backbone interact. energy: -0.182 local terms energy: -118.215515 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -32.043 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: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -387.628554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.628554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.628554 (E_RNA) where: Base-Base interactions energy: -255.222 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.529 local terms energy: -131.877908 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -40.522 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -379.317429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.317429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.317429 (E_RNA) where: Base-Base interactions energy: -254.463 where: short stacking energy: -115.296 Base-Backbone interact. energy: -0.143 local terms energy: -124.711064 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -375.616448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.616448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.616448 (E_RNA) where: Base-Base interactions energy: -254.472 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.102 local terms energy: -121.042445 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -358.879996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.879996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.879996 (E_RNA) where: Base-Base interactions energy: -238.826 where: short stacking energy: -99.378 Base-Backbone interact. energy: -0.001 local terms energy: -120.052822 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -341.073966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.073966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.073966 (E_RNA) where: Base-Base interactions energy: -224.875 where: short stacking energy: -93.497 Base-Backbone interact. energy: -0.110 local terms energy: -116.088335 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -15.754 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: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -248.273466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.273466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.273466 (E_RNA) where: Base-Base interactions energy: -161.158 where: short stacking energy: -75.239 Base-Backbone interact. energy: -0.222 local terms energy: -86.892606 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -296.089963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.089963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.089963 (E_RNA) where: Base-Base interactions energy: -201.940 where: short stacking energy: -79.467 Base-Backbone interact. energy: 0.348 local terms energy: -94.498347 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -118.902952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.902952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.902952 (E_RNA) where: Base-Base interactions energy: -46.603 where: short stacking energy: -41.091 Base-Backbone interact. energy: 3.563 local terms energy: -75.863053 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -0.513 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: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -115.577722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.577722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.577722 (E_RNA) where: Base-Base interactions energy: -40.899 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.090 local terms energy: -74.588850 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -3.269 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: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -401.276888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.276888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.276888 (E_RNA) where: Base-Base interactions energy: -269.011 where: short stacking energy: -125.415 Base-Backbone interact. energy: -0.633 local terms energy: -131.632734 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -390.747513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.747513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.747513 (E_RNA) where: Base-Base interactions energy: -262.355 where: short stacking energy: -110.996 Base-Backbone interact. energy: 0.319 local terms energy: -128.711013 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -36.852 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: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -375.522984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.522984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.522984 (E_RNA) where: Base-Base interactions energy: -251.869 where: short stacking energy: -118.463 Base-Backbone interact. energy: 0.835 local terms energy: -124.489140 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -368.835892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.835892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.835892 (E_RNA) where: Base-Base interactions energy: -254.884 where: short stacking energy: -114.289 Base-Backbone interact. energy: -0.016 local terms energy: -113.936674 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -13.848 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: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -367.036173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.036173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.036173 (E_RNA) where: Base-Base interactions energy: -246.115 where: short stacking energy: -109.378 Base-Backbone interact. energy: -0.062 local terms energy: -120.859251 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -325.483966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.483966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.483966 (E_RNA) where: Base-Base interactions energy: -217.965 where: short stacking energy: -85.506 Base-Backbone interact. energy: -0.559 local terms energy: -106.960302 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -241.536567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.536567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.536567 (E_RNA) where: Base-Base interactions energy: -146.324 where: short stacking energy: -70.153 Base-Backbone interact. energy: -0.798 local terms energy: -94.415041 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -233.759034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.759034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.759034 (E_RNA) where: Base-Base interactions energy: -149.741 where: short stacking energy: -65.295 Base-Backbone interact. energy: -0.176 local terms energy: -83.842505 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -8.273 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: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -120.272738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.272738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.272738 (E_RNA) where: Base-Base interactions energy: -45.062 where: short stacking energy: -32.262 Base-Backbone interact. energy: -0.669 local terms energy: -74.541015 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -12.485 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: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -100.521857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.521857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.521857 (E_RNA) where: Base-Base interactions energy: -38.649 where: short stacking energy: -19.304 Base-Backbone interact. energy: 0.366 local terms energy: -62.239619 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: 5.178 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: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -382.178792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.178792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.178792 (E_RNA) where: Base-Base interactions energy: -260.639 where: short stacking energy: -112.042 Base-Backbone interact. energy: -0.333 local terms energy: -121.206011 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -389.127968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.127968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.127968 (E_RNA) where: Base-Base interactions energy: -268.446 where: short stacking energy: -116.027 Base-Backbone interact. energy: -0.034 local terms energy: -120.648188 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -373.296835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.296835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.296835 (E_RNA) where: Base-Base interactions energy: -252.594 where: short stacking energy: -111.406 Base-Backbone interact. energy: -0.106 local terms energy: -120.596998 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -369.308283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.308283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.308283 (E_RNA) where: Base-Base interactions energy: -256.085 where: short stacking energy: -116.377 Base-Backbone interact. energy: 1.144 local terms energy: -114.367889 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -35.425 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: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -356.682302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.682302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.682302 (E_RNA) where: Base-Base interactions energy: -243.174 where: short stacking energy: -113.796 Base-Backbone interact. energy: -0.160 local terms energy: -113.349094 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -30.678 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: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -314.007506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.007506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.007506 (E_RNA) where: Base-Base interactions energy: -210.990 where: short stacking energy: -81.309 Base-Backbone interact. energy: -0.004 local terms energy: -103.013217 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -19.453 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: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -236.403108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.403108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.403108 (E_RNA) where: Base-Base interactions energy: -145.098 where: short stacking energy: -57.963 Base-Backbone interact. energy: -0.124 local terms energy: -91.181462 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -233.405473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.405473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.405473 (E_RNA) where: Base-Base interactions energy: -141.377 where: short stacking energy: -61.532 Base-Backbone interact. energy: -0.755 local terms energy: -91.273405 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -15.791 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: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -118.058336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.058336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.058336 (E_RNA) where: Base-Base interactions energy: -54.054 where: short stacking energy: -31.227 Base-Backbone interact. energy: -0.291 local terms energy: -63.712900 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: 1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -134.285943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.285943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.285943 (E_RNA) where: Base-Base interactions energy: -73.592 where: short stacking energy: -27.756 Base-Backbone interact. energy: -1.261 local terms energy: -59.433007 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: 4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -398.768312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.768312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.768312 (E_RNA) where: Base-Base interactions energy: -267.057 where: short stacking energy: -124.491 Base-Backbone interact. energy: -0.220 local terms energy: -131.491671 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -17.568 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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -378.745976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.745976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.745976 (E_RNA) where: Base-Base interactions energy: -254.359 where: short stacking energy: -116.866 Base-Backbone interact. energy: -0.123 local terms energy: -124.263382 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -384.691248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.691248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.691248 (E_RNA) where: Base-Base interactions energy: -260.685 where: short stacking energy: -118.238 Base-Backbone interact. energy: -0.014 local terms energy: -123.992203 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -36.811 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: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -374.829815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.829815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.829815 (E_RNA) where: Base-Base interactions energy: -259.297 where: short stacking energy: -114.739 Base-Backbone interact. energy: -0.165 local terms energy: -115.367779 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -348.554875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.554875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.554875 (E_RNA) where: Base-Base interactions energy: -223.694 where: short stacking energy: -107.515 Base-Backbone interact. energy: -0.012 local terms energy: -124.849353 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -317.192881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.192881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.192881 (E_RNA) where: Base-Base interactions energy: -216.127 where: short stacking energy: -90.954 Base-Backbone interact. energy: -0.761 local terms energy: -100.305303 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -27.564 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: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -242.601189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.601189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.601189 (E_RNA) where: Base-Base interactions energy: -145.195 where: short stacking energy: -67.750 Base-Backbone interact. energy: -0.306 local terms energy: -97.099392 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -210.078317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.078317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.078317 (E_RNA) where: Base-Base interactions energy: -123.297 where: short stacking energy: -52.196 Base-Backbone interact. energy: -1.054 local terms energy: -85.726429 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -12.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -112.435115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.435115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.435115 (E_RNA) where: Base-Base interactions energy: -42.596 where: short stacking energy: -25.319 Base-Backbone interact. energy: 0.954 local terms energy: -70.793337 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -119.910735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.910735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.910735 (E_RNA) where: Base-Base interactions energy: -49.919 where: short stacking energy: -41.480 Base-Backbone interact. energy: 0.129 local terms energy: -70.121245 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -394.164451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.164451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.164451 (E_RNA) where: Base-Base interactions energy: -264.438 where: short stacking energy: -122.492 Base-Backbone interact. energy: -0.747 local terms energy: -128.979637 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -35.226 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: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -393.762615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.762615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.762615 (E_RNA) where: Base-Base interactions energy: -265.156 where: short stacking energy: -118.119 Base-Backbone interact. energy: -0.171 local terms energy: -128.435529 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -369.639380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.639380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.639380 (E_RNA) where: Base-Base interactions energy: -251.578 where: short stacking energy: -107.821 Base-Backbone interact. energy: -0.003 local terms energy: -118.058410 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -359.302831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.302831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.302831 (E_RNA) where: Base-Base interactions energy: -248.103 where: short stacking energy: -110.144 Base-Backbone interact. energy: -0.003 local terms energy: -111.196527 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -35.715 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: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -330.740803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.740803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.740803 (E_RNA) where: Base-Base interactions energy: -222.592 where: short stacking energy: -93.544 Base-Backbone interact. energy: -0.428 local terms energy: -107.721361 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -343.500692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.500692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.500692 (E_RNA) where: Base-Base interactions energy: -231.729 where: short stacking energy: -90.957 Base-Backbone interact. energy: -0.077 local terms energy: -111.694966 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -28.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -229.734656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.734656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.734656 (E_RNA) where: Base-Base interactions energy: -131.479 where: short stacking energy: -73.882 Base-Backbone interact. energy: -0.481 local terms energy: -97.774932 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -245.972391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.972391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.972391 (E_RNA) where: Base-Base interactions energy: -157.193 where: short stacking energy: -65.736 Base-Backbone interact. energy: 0.424 local terms energy: -89.203695 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -114.086885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.086885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.086885 (E_RNA) where: Base-Base interactions energy: -38.190 where: short stacking energy: -34.186 Base-Backbone interact. energy: -0.553 local terms energy: -75.343946 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -107.609785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.609785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.609785 (E_RNA) where: Base-Base interactions energy: -41.010 where: short stacking energy: -27.041 Base-Backbone interact. energy: 1.327 local terms energy: -67.926128 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: 0.281 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: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -396.923876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.923876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.923876 (E_RNA) where: Base-Base interactions energy: -262.378 where: short stacking energy: -112.783 Base-Backbone interact. energy: -0.630 local terms energy: -133.915690 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -377.071543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.071543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.071543 (E_RNA) where: Base-Base interactions energy: -250.875 where: short stacking energy: -111.914 Base-Backbone interact. energy: -0.262 local terms energy: -125.934777 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -387.015681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.015681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.015681 (E_RNA) where: Base-Base interactions energy: -263.731 where: short stacking energy: -117.910 Base-Backbone interact. energy: -1.274 local terms energy: -122.011483 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -19.505 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: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -371.746179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.746179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.746179 (E_RNA) where: Base-Base interactions energy: -254.163 where: short stacking energy: -119.311 Base-Backbone interact. energy: -0.010 local terms energy: -117.572537 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -335.888243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.888243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.888243 (E_RNA) where: Base-Base interactions energy: -228.597 where: short stacking energy: -90.262 Base-Backbone interact. energy: -0.315 local terms energy: -106.976633 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -27.737 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: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -348.536273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.536273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.536273 (E_RNA) where: Base-Base interactions energy: -233.682 where: short stacking energy: -98.128 Base-Backbone interact. energy: -0.064 local terms energy: -114.790748 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -218.401713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.401713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.401713 (E_RNA) where: Base-Base interactions energy: -137.979 where: short stacking energy: -53.927 Base-Backbone interact. energy: -0.786 local terms energy: -79.636787 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -6.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -247.440463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.440463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.440463 (E_RNA) where: Base-Base interactions energy: -169.763 where: short stacking energy: -70.614 Base-Backbone interact. energy: -0.151 local terms energy: -77.526219 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -21.254 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: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -103.558725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.558725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.558725 (E_RNA) where: Base-Base interactions energy: -34.340 where: short stacking energy: -34.340 Base-Backbone interact. energy: -0.415 local terms energy: -68.804017 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -116.594297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.594297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.594297 (E_RNA) where: Base-Base interactions energy: -45.772 where: short stacking energy: -35.251 Base-Backbone interact. energy: -0.579 local terms energy: -70.242692 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -2.868 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: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -403.137866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.137866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.137866 (E_RNA) where: Base-Base interactions energy: -279.295 where: short stacking energy: -122.150 Base-Backbone interact. energy: -0.010 local terms energy: -123.832882 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -385.891637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.891637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.891637 (E_RNA) where: Base-Base interactions energy: -259.180 where: short stacking energy: -117.912 Base-Backbone interact. energy: -0.703 local terms energy: -126.008471 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -387.952396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.952396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.952396 (E_RNA) where: Base-Base interactions energy: -261.346 where: short stacking energy: -119.571 Base-Backbone interact. energy: -0.009 local terms energy: -126.597629 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.922 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: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -392.554899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.554899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.554899 (E_RNA) where: Base-Base interactions energy: -272.984 where: short stacking energy: -126.123 Base-Backbone interact. energy: -1.033 local terms energy: -118.538289 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -358.902935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.902935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.902935 (E_RNA) where: Base-Base interactions energy: -242.788 where: short stacking energy: -107.263 Base-Backbone interact. energy: -0.012 local terms energy: -116.103712 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -312.408619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.408619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.408619 (E_RNA) where: Base-Base interactions energy: -213.346 where: short stacking energy: -95.470 Base-Backbone interact. energy: -1.445 local terms energy: -97.617889 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -223.809469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.809469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.809469 (E_RNA) where: Base-Base interactions energy: -139.113 where: short stacking energy: -68.526 Base-Backbone interact. energy: -0.373 local terms energy: -84.323698 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -11.111 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -16.834 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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -227.257101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.257101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.257101 (E_RNA) where: Base-Base interactions energy: -150.302 where: short stacking energy: -63.230 Base-Backbone interact. energy: -0.171 local terms energy: -76.784217 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -115.890206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.890206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.890206 (E_RNA) where: Base-Base interactions energy: -50.121 where: short stacking energy: -29.613 Base-Backbone interact. energy: -1.840 local terms energy: -63.929398 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -116.686858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.686858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.686858 (E_RNA) where: Base-Base interactions energy: -47.790 where: short stacking energy: -34.490 Base-Backbone interact. energy: -0.330 local terms energy: -68.566354 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -396.212154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.212154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.212154 (E_RNA) where: Base-Base interactions energy: -268.377 where: short stacking energy: -118.955 Base-Backbone interact. energy: -0.507 local terms energy: -127.328611 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -35.287 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: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -388.526279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.526279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.526279 (E_RNA) where: Base-Base interactions energy: -267.686 where: short stacking energy: -116.712 Base-Backbone interact. energy: -0.379 local terms energy: -120.460767 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -37.401 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: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -381.801929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.801929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.801929 (E_RNA) where: Base-Base interactions energy: -258.186 where: short stacking energy: -113.344 Base-Backbone interact. energy: -0.019 local terms energy: -123.596287 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -38.141 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: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -369.570265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.570265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.570265 (E_RNA) where: Base-Base interactions energy: -259.490 where: short stacking energy: -103.637 Base-Backbone interact. energy: -0.805 local terms energy: -109.275118 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -29.678 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: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -360.384295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.384295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.384295 (E_RNA) where: Base-Base interactions energy: -245.262 where: short stacking energy: -115.166 Base-Backbone interact. energy: -1.421 local terms energy: -113.701400 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -36.056 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: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -319.268851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.268851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.268851 (E_RNA) where: Base-Base interactions energy: -212.701 where: short stacking energy: -83.253 Base-Backbone interact. energy: -0.050 local terms energy: -106.518169 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -24.332 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: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -224.222503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.222503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.222503 (E_RNA) where: Base-Base interactions energy: -137.087 where: short stacking energy: -69.088 Base-Backbone interact. energy: -1.356 local terms energy: -85.780144 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -232.437916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.437916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.437916 (E_RNA) where: Base-Base interactions energy: -152.432 where: short stacking energy: -71.001 Base-Backbone interact. energy: 0.350 local terms energy: -80.355937 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -119.815786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.815786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.815786 (E_RNA) where: Base-Base interactions energy: -40.969 where: short stacking energy: -33.844 Base-Backbone interact. energy: -0.139 local terms energy: -78.707895 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -105.783047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.783047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.783047 (E_RNA) where: Base-Base interactions energy: -33.955 where: short stacking energy: -34.207 Base-Backbone interact. energy: -0.010 local terms energy: -71.817983 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -12.001 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: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -401.221614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.221614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.221614 (E_RNA) where: Base-Base interactions energy: -274.698 where: short stacking energy: -121.278 Base-Backbone interact. energy: -1.025 local terms energy: -125.499467 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -17.787 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: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -388.121478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.121478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.121478 (E_RNA) where: Base-Base interactions energy: -263.019 where: short stacking energy: -123.424 Base-Backbone interact. energy: -0.001 local terms energy: -125.101828 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -39.165 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: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -386.698295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.698295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.698295 (E_RNA) where: Base-Base interactions energy: -261.146 where: short stacking energy: -113.503 Base-Backbone interact. energy: -0.419 local terms energy: -125.133558 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -369.542132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.542132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.542132 (E_RNA) where: Base-Base interactions energy: -255.376 where: short stacking energy: -108.787 Base-Backbone interact. energy: -0.107 local terms energy: -114.059208 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -348.741166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.741166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.741166 (E_RNA) where: Base-Base interactions energy: -232.842 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.042 local terms energy: -115.857740 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -316.658743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.658743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.658743 (E_RNA) where: Base-Base interactions energy: -210.783 where: short stacking energy: -77.338 Base-Backbone interact. energy: -0.820 local terms energy: -105.056162 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -224.906323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.906323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.906323 (E_RNA) where: Base-Base interactions energy: -137.705 where: short stacking energy: -68.758 Base-Backbone interact. energy: 1.590 local terms energy: -88.790930 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -217.444022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.444022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.444022 (E_RNA) where: Base-Base interactions energy: -138.774 where: short stacking energy: -56.731 Base-Backbone interact. energy: -0.683 local terms energy: -77.987271 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -11.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -122.913280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.913280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.913280 (E_RNA) where: Base-Base interactions energy: -59.864 where: short stacking energy: -43.883 Base-Backbone interact. energy: -0.246 local terms energy: -62.803873 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: 0.634 tors. eta vs tors. theta energy: 2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -112.192416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.192416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.192416 (E_RNA) where: Base-Base interactions energy: -38.791 where: short stacking energy: -27.625 Base-Backbone interact. energy: -0.363 local terms energy: -73.038387 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -11.367 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: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -394.215103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.215103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.215103 (E_RNA) where: Base-Base interactions energy: -264.670 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.556 local terms energy: -128.989528 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -18.640 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: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -378.718714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.718714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.718714 (E_RNA) where: Base-Base interactions energy: -258.366 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.956 local terms energy: -119.397071 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -33.504 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: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -386.673760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.673760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.673760 (E_RNA) where: Base-Base interactions energy: -261.419 where: short stacking energy: -119.518 Base-Backbone interact. energy: -0.320 local terms energy: -124.934933 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -368.612446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.612446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.612446 (E_RNA) where: Base-Base interactions energy: -240.185 where: short stacking energy: -108.924 Base-Backbone interact. energy: -0.310 local terms energy: -128.117696 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -378.208761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.208761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.208761 (E_RNA) where: Base-Base interactions energy: -256.193 where: short stacking energy: -115.699 Base-Backbone interact. energy: -0.012 local terms energy: -122.003546 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -34.244 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: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -329.046565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.046565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.046565 (E_RNA) where: Base-Base interactions energy: -216.004 where: short stacking energy: -87.244 Base-Backbone interact. energy: -0.047 local terms energy: -112.995151 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -16.852 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: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -223.735895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.735895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.735895 (E_RNA) where: Base-Base interactions energy: -137.357 where: short stacking energy: -68.709 Base-Backbone interact. energy: -0.283 local terms energy: -86.095074 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -19.499 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: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -216.697495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.697495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.697495 (E_RNA) where: Base-Base interactions energy: -128.386 where: short stacking energy: -58.940 Base-Backbone interact. energy: -0.243 local terms energy: -88.068760 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -106.729059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.729059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.729059 (E_RNA) where: Base-Base interactions energy: -41.929 where: short stacking energy: -34.615 Base-Backbone interact. energy: -0.476 local terms energy: -64.324122 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: 2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -106.437437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.437437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.437437 (E_RNA) where: Base-Base interactions energy: -38.194 where: short stacking energy: -31.107 Base-Backbone interact. energy: -0.139 local terms energy: -68.104267 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: 3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -395.290993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.290993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.290993 (E_RNA) where: Base-Base interactions energy: -261.356 where: short stacking energy: -116.901 Base-Backbone interact. energy: 0.019 local terms energy: -133.953745 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -37.323 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: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -395.544395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.544395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.544395 (E_RNA) where: Base-Base interactions energy: -264.629 where: short stacking energy: -120.379 Base-Backbone interact. energy: -0.184 local terms energy: -130.730727 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -21.302 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: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -373.721664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.721664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.721664 (E_RNA) where: Base-Base interactions energy: -252.233 where: short stacking energy: -115.375 Base-Backbone interact. energy: -0.013 local terms energy: -121.474970 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -376.175017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.175017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.175017 (E_RNA) where: Base-Base interactions energy: -266.545 where: short stacking energy: -118.887 Base-Backbone interact. energy: -1.080 local terms energy: -108.550378 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -37.222 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: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -367.085982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.085982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.085982 (E_RNA) where: Base-Base interactions energy: -254.738 where: short stacking energy: -110.395 Base-Backbone interact. energy: -0.654 local terms energy: -111.693890 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -335.981545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.981545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.981545 (E_RNA) where: Base-Base interactions energy: -225.226 where: short stacking energy: -91.404 Base-Backbone interact. energy: -0.140 local terms energy: -110.615201 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -30.558 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: 378 Temperature: 1.200000 Total energy: -216.542540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.542540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.542540 (E_RNA) where: Base-Base interactions energy: -127.750 where: short stacking energy: -53.450 Base-Backbone interact. energy: -1.055 local terms energy: -87.737779 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -210.601931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.601931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.601931 (E_RNA) where: Base-Base interactions energy: -127.661 where: short stacking energy: -68.102 Base-Backbone interact. energy: -0.348 local terms energy: -82.592982 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -8.819 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: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -123.029615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.029615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.029615 (E_RNA) where: Base-Base interactions energy: -44.342 where: short stacking energy: -44.207 Base-Backbone interact. energy: -0.256 local terms energy: -78.430964 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -5.592 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: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -108.064662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.064662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.064662 (E_RNA) where: Base-Base interactions energy: -34.239 where: short stacking energy: -34.239 Base-Backbone interact. energy: -0.059 local terms energy: -73.766565 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -14.125 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: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -386.332693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.332693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.332693 (E_RNA) where: Base-Base interactions energy: -265.216 where: short stacking energy: -110.017 Base-Backbone interact. energy: -0.213 local terms energy: -120.903623 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -382.665158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.665158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.665158 (E_RNA) where: Base-Base interactions energy: -259.460 where: short stacking energy: -111.305 Base-Backbone interact. energy: -0.125 local terms energy: -123.080067 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.434 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: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -379.191136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.191136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.191136 (E_RNA) where: Base-Base interactions energy: -257.482 where: short stacking energy: -117.215 Base-Backbone interact. energy: -0.069 local terms energy: -121.640215 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -18.224 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: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -377.773006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.773006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.773006 (E_RNA) where: Base-Base interactions energy: -256.904 where: short stacking energy: -108.727 Base-Backbone interact. energy: -0.002 local terms energy: -120.866726 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -34.023 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: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -361.490638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.490638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.490638 (E_RNA) where: Base-Base interactions energy: -244.240 where: short stacking energy: -106.267 Base-Backbone interact. energy: -0.588 local terms energy: -116.663175 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -327.687729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.687729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.687729 (E_RNA) where: Base-Base interactions energy: -223.493 where: short stacking energy: -93.624 Base-Backbone interact. energy: 1.450 local terms energy: -105.644841 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -251.577856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.577856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.577856 (E_RNA) where: Base-Base interactions energy: -152.959 where: short stacking energy: -79.666 Base-Backbone interact. energy: -0.537 local terms energy: -98.082596 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -20.300 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: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -216.582879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.582879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.582879 (E_RNA) where: Base-Base interactions energy: -131.897 where: short stacking energy: -58.475 Base-Backbone interact. energy: -0.603 local terms energy: -84.082680 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -8.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -125.453345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.453345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.453345 (E_RNA) where: Base-Base interactions energy: -50.271 where: short stacking energy: -31.411 Base-Backbone interact. energy: -0.618 local terms energy: -74.564483 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -8.893 flat angles P-C4'-P energy: -11.666 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: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -120.804117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.804117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.804117 (E_RNA) where: Base-Base interactions energy: -45.248 where: short stacking energy: -20.767 Base-Backbone interact. energy: -0.401 local terms energy: -75.154823 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: 0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -397.479957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.479957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.479957 (E_RNA) where: Base-Base interactions energy: -267.991 where: short stacking energy: -115.026 Base-Backbone interact. energy: -0.015 local terms energy: -129.473075 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -388.292963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.292963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.292963 (E_RNA) where: Base-Base interactions energy: -270.886 where: short stacking energy: -122.727 Base-Backbone interact. energy: -0.606 local terms energy: -116.800917 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -36.693 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: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -368.988646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.988646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.988646 (E_RNA) where: Base-Base interactions energy: -256.396 where: short stacking energy: -117.745 Base-Backbone interact. energy: -0.006 local terms energy: -112.586569 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -36.145 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: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -367.729123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.729123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.729123 (E_RNA) where: Base-Base interactions energy: -245.146 where: short stacking energy: -111.854 Base-Backbone interact. energy: -0.445 local terms energy: -122.137919 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -354.237017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.237017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.237017 (E_RNA) where: Base-Base interactions energy: -237.865 where: short stacking energy: -109.601 Base-Backbone interact. energy: 0.168 local terms energy: -116.539695 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -15.818 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: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -313.034293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.034293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.034293 (E_RNA) where: Base-Base interactions energy: -205.108 where: short stacking energy: -91.183 Base-Backbone interact. energy: -0.292 local terms energy: -107.634834 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -238.065845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.065845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.065845 (E_RNA) where: Base-Base interactions energy: -146.583 where: short stacking energy: -74.075 Base-Backbone interact. energy: -0.227 local terms energy: -91.256200 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -222.609719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.609719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.609719 (E_RNA) where: Base-Base interactions energy: -147.792 where: short stacking energy: -56.765 Base-Backbone interact. energy: -0.327 local terms energy: -74.490429 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -11.601 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: 380 Temperature: 1.300000 Total energy: -123.501521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.501521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.501521 (E_RNA) where: Base-Base interactions energy: -45.839 where: short stacking energy: -42.753 Base-Backbone interact. energy: -1.486 local terms energy: -76.176425 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -8.184 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: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -103.660060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.660060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.660060 (E_RNA) where: Base-Base interactions energy: -41.813 where: short stacking energy: -30.755 Base-Backbone interact. energy: 0.057 local terms energy: -61.903386 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: 0.420 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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -387.285562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.285562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.285562 (E_RNA) where: Base-Base interactions energy: -268.814 where: short stacking energy: -123.167 Base-Backbone interact. energy: -0.002 local terms energy: -118.469803 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -394.807798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.807798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.807798 (E_RNA) where: Base-Base interactions energy: -264.447 where: short stacking energy: -129.100 Base-Backbone interact. energy: -0.000 local terms energy: -130.360393 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -17.037 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: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -369.417163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.417163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.417163 (E_RNA) where: Base-Base interactions energy: -245.404 where: short stacking energy: -108.524 Base-Backbone interact. energy: -0.997 local terms energy: -123.015860 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -34.303 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: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -379.842114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.842114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.842114 (E_RNA) where: Base-Base interactions energy: -268.391 where: short stacking energy: -122.065 Base-Backbone interact. energy: -0.247 local terms energy: -111.204758 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -352.471243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.471243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.471243 (E_RNA) where: Base-Base interactions energy: -236.271 where: short stacking energy: -104.322 Base-Backbone interact. energy: -0.521 local terms energy: -115.679487 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -27.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -308.691276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.691276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.691276 (E_RNA) where: Base-Base interactions energy: -208.849 where: short stacking energy: -81.245 Base-Backbone interact. energy: -0.276 local terms energy: -99.566250 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -229.256902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.256902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.256902 (E_RNA) where: Base-Base interactions energy: -140.065 where: short stacking energy: -67.621 Base-Backbone interact. energy: -0.318 local terms energy: -88.873772 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -226.220940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.220940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.220940 (E_RNA) where: Base-Base interactions energy: -139.675 where: short stacking energy: -65.193 Base-Backbone interact. energy: -0.328 local terms energy: -86.218439 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -107.730524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.730524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.730524 (E_RNA) where: Base-Base interactions energy: -38.186 where: short stacking energy: -38.186 Base-Backbone interact. energy: 1.287 local terms energy: -70.831602 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -4.771 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: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -92.807652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.807652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.807652 (E_RNA) where: Base-Base interactions energy: -42.897 where: short stacking energy: -27.654 Base-Backbone interact. energy: -0.949 local terms energy: -48.961197 where: bonds (distance) C4'-P energy: -6.422 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -396.356433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.356433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.356433 (E_RNA) where: Base-Base interactions energy: -265.927 where: short stacking energy: -124.648 Base-Backbone interact. energy: -0.392 local terms energy: -130.037470 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -40.748 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: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -388.239445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.239445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.239445 (E_RNA) where: Base-Base interactions energy: -261.797 where: short stacking energy: -119.149 Base-Backbone interact. energy: -0.788 local terms energy: -125.654851 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -379.138211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.138211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.138211 (E_RNA) where: Base-Base interactions energy: -262.855 where: short stacking energy: -119.770 Base-Backbone interact. energy: -0.294 local terms energy: -115.989878 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -12.818 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: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -371.702157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.702157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.702157 (E_RNA) where: Base-Base interactions energy: -256.044 where: short stacking energy: -114.002 Base-Backbone interact. energy: 0.428 local terms energy: -116.085598 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -327.000847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.000847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.000847 (E_RNA) where: Base-Base interactions energy: -219.384 where: short stacking energy: -92.197 Base-Backbone interact. energy: -0.387 local terms energy: -107.229065 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -17.211 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: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -358.862931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.862931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.862931 (E_RNA) where: Base-Base interactions energy: -242.967 where: short stacking energy: -108.984 Base-Backbone interact. energy: -0.099 local terms energy: -115.796312 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -14.106 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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -240.809161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.809161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.809161 (E_RNA) where: Base-Base interactions energy: -147.066 where: short stacking energy: -66.465 Base-Backbone interact. energy: 0.758 local terms energy: -94.501732 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -18.646 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: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -224.751224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.751224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.751224 (E_RNA) where: Base-Base interactions energy: -133.104 where: short stacking energy: -53.837 Base-Backbone interact. energy: -0.775 local terms energy: -90.872132 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -115.011326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.011326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.011326 (E_RNA) where: Base-Base interactions energy: -44.876 where: short stacking energy: -40.676 Base-Backbone interact. energy: -0.283 local terms energy: -69.851492 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -10.138 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -5.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -113.421934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.421934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.421934 (E_RNA) where: Base-Base interactions energy: -47.225 where: short stacking energy: -36.728 Base-Backbone interact. energy: -0.357 local terms energy: -65.839575 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -0.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -390.347251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.347251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.347251 (E_RNA) where: Base-Base interactions energy: -266.632 where: short stacking energy: -123.588 Base-Backbone interact. energy: -0.151 local terms energy: -123.564366 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -38.023 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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -390.277100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.277100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.277100 (E_RNA) where: Base-Base interactions energy: -268.994 where: short stacking energy: -120.551 Base-Backbone interact. energy: -0.002 local terms energy: -121.281872 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -381.377038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.377038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.377038 (E_RNA) where: Base-Base interactions energy: -266.615 where: short stacking energy: -120.386 Base-Backbone interact. energy: -0.001 local terms energy: -114.760132 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -16.485 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: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -374.056543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.056543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.056543 (E_RNA) where: Base-Base interactions energy: -257.431 where: short stacking energy: -122.716 Base-Backbone interact. energy: -0.013 local terms energy: -116.612573 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -343.881952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.881952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.881952 (E_RNA) where: Base-Base interactions energy: -238.995 where: short stacking energy: -107.623 Base-Backbone interact. energy: -0.340 local terms energy: -104.546486 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -11.304 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: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -351.052980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.052980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.052980 (E_RNA) where: Base-Base interactions energy: -235.418 where: short stacking energy: -101.883 Base-Backbone interact. energy: -0.122 local terms energy: -115.512211 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -30.377 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -210.690572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.690572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.690572 (E_RNA) where: Base-Base interactions energy: -126.809 where: short stacking energy: -57.569 Base-Backbone interact. energy: -0.704 local terms energy: -83.177169 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -232.673319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.673319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.673319 (E_RNA) where: Base-Base interactions energy: -148.769 where: short stacking energy: -72.046 Base-Backbone interact. energy: -0.104 local terms energy: -83.800101 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -126.904736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.904736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.904736 (E_RNA) where: Base-Base interactions energy: -57.342 where: short stacking energy: -52.534 Base-Backbone interact. energy: 0.746 local terms energy: -70.308980 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -2.755 tors. eta vs tors. theta energy: -5.502 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: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -98.314793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.314793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.314793 (E_RNA) where: Base-Base interactions energy: -38.450 where: short stacking energy: -28.153 Base-Backbone interact. energy: -0.185 local terms energy: -59.679562 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -12.002 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: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -391.133444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.133444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.133444 (E_RNA) where: Base-Base interactions energy: -263.293 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.003 local terms energy: -127.838115 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -399.379985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.379985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.379985 (E_RNA) where: Base-Base interactions energy: -263.745 where: short stacking energy: -123.894 Base-Backbone interact. energy: -1.834 local terms energy: -133.801249 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -381.163577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.163577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.163577 (E_RNA) where: Base-Base interactions energy: -258.378 where: short stacking energy: -115.204 Base-Backbone interact. energy: -0.004 local terms energy: -122.781847 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -35.430 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: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -370.176102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.176102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.176102 (E_RNA) where: Base-Base interactions energy: -252.640 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.576 local terms energy: -116.960526 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -35.804 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: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -365.953483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.953483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.953483 (E_RNA) where: Base-Base interactions energy: -249.916 where: short stacking energy: -110.064 Base-Backbone interact. energy: 3.066 local terms energy: -119.103750 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -344.954393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.954393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.954393 (E_RNA) where: Base-Base interactions energy: -227.020 where: short stacking energy: -95.086 Base-Backbone interact. energy: -1.117 local terms energy: -116.817353 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -28.977 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: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -250.004704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.004704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.004704 (E_RNA) where: Base-Base interactions energy: -163.969 where: short stacking energy: -68.928 Base-Backbone interact. energy: -0.926 local terms energy: -85.110080 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -188.406967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.406967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.406967 (E_RNA) where: Base-Base interactions energy: -102.618 where: short stacking energy: -47.689 Base-Backbone interact. energy: -0.345 local terms energy: -85.444159 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -120.850445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.850445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.850445 (E_RNA) where: Base-Base interactions energy: -49.206 where: short stacking energy: -35.305 Base-Backbone interact. energy: 0.152 local terms energy: -71.796503 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -115.178719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.178719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.178719 (E_RNA) where: Base-Base interactions energy: -41.967 where: short stacking energy: -39.616 Base-Backbone interact. energy: 4.080 local terms energy: -77.291669 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -385.166174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.166174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.166174 (E_RNA) where: Base-Base interactions energy: -257.347 where: short stacking energy: -119.937 Base-Backbone interact. energy: -0.098 local terms energy: -127.721717 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -37.357 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: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -387.230790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.230790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.230790 (E_RNA) where: Base-Base interactions energy: -259.359 where: short stacking energy: -117.026 Base-Backbone interact. energy: -0.151 local terms energy: -127.720720 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -383.577552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.577552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.577552 (E_RNA) where: Base-Base interactions energy: -259.045 where: short stacking energy: -116.199 Base-Backbone interact. energy: -0.856 local terms energy: -123.676530 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -376.951926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.951926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.951926 (E_RNA) where: Base-Base interactions energy: -257.485 where: short stacking energy: -112.683 Base-Backbone interact. energy: 0.464 local terms energy: -119.931770 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -33.679 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: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -370.449153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.449153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.449153 (E_RNA) where: Base-Base interactions energy: -250.231 where: short stacking energy: -107.170 Base-Backbone interact. energy: -0.629 local terms energy: -119.588985 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -33.808 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: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -322.284644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.284644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.284644 (E_RNA) where: Base-Base interactions energy: -219.761 where: short stacking energy: -94.135 Base-Backbone interact. energy: -0.519 local terms energy: -102.004522 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -23.046 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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -247.961004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.961004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.961004 (E_RNA) where: Base-Base interactions energy: -158.057 where: short stacking energy: -62.598 Base-Backbone interact. energy: -2.228 local terms energy: -87.676033 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -246.168440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.168440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.168440 (E_RNA) where: Base-Base interactions energy: -163.656 where: short stacking energy: -64.012 Base-Backbone interact. energy: -1.361 local terms energy: -81.151122 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -10.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -115.001023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.001023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.001023 (E_RNA) where: Base-Base interactions energy: -47.723 where: short stacking energy: -29.671 Base-Backbone interact. energy: -1.120 local terms energy: -66.157557 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -9.936 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: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -111.941677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.941677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.941677 (E_RNA) where: Base-Base interactions energy: -53.809 where: short stacking energy: -35.136 Base-Backbone interact. energy: 1.568 local terms energy: -59.701072 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: 0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -386.735750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.735750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.735750 (E_RNA) where: Base-Base interactions energy: -258.068 where: short stacking energy: -115.002 Base-Backbone interact. energy: -1.110 local terms energy: -127.557948 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -383.469181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.469181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.469181 (E_RNA) where: Base-Base interactions energy: -257.540 where: short stacking energy: -122.278 Base-Backbone interact. energy: -0.297 local terms energy: -125.632569 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -377.615293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.615293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.615293 (E_RNA) where: Base-Base interactions energy: -259.126 where: short stacking energy: -111.283 Base-Backbone interact. energy: -0.001 local terms energy: -118.487745 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -363.192302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.192302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.192302 (E_RNA) where: Base-Base interactions energy: -247.565 where: short stacking energy: -114.652 Base-Backbone interact. energy: -0.101 local terms energy: -115.525819 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -34.703 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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -331.389475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.389475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.389475 (E_RNA) where: Base-Base interactions energy: -219.108 where: short stacking energy: -88.728 Base-Backbone interact. energy: -0.239 local terms energy: -112.042405 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -343.343291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.343291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.343291 (E_RNA) where: Base-Base interactions energy: -230.856 where: short stacking energy: -105.758 Base-Backbone interact. energy: -0.166 local terms energy: -112.320704 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -31.613 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: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -273.487525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.487525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.487525 (E_RNA) where: Base-Base interactions energy: -175.122 where: short stacking energy: -77.459 Base-Backbone interact. energy: -0.555 local terms energy: -97.810529 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -15.532 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: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -238.731518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.731518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.731518 (E_RNA) where: Base-Base interactions energy: -145.493 where: short stacking energy: -56.244 Base-Backbone interact. energy: 0.336 local terms energy: -93.574665 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -115.151174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.151174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.151174 (E_RNA) where: Base-Base interactions energy: -54.190 where: short stacking energy: -43.982 Base-Backbone interact. energy: -0.232 local terms energy: -60.729462 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -106.154707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.154707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.154707 (E_RNA) where: Base-Base interactions energy: -41.347 where: short stacking energy: -37.280 Base-Backbone interact. energy: -0.252 local terms energy: -64.556049 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -390.376835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.376835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.376835 (E_RNA) where: Base-Base interactions energy: -263.574 where: short stacking energy: -117.991 Base-Backbone interact. energy: -0.001 local terms energy: -126.801884 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -384.527354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.527354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.527354 (E_RNA) where: Base-Base interactions energy: -259.085 where: short stacking energy: -113.822 Base-Backbone interact. energy: -0.503 local terms energy: -124.939523 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -16.498 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: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -381.060297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.060297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.060297 (E_RNA) where: Base-Base interactions energy: -249.258 where: short stacking energy: -110.206 Base-Backbone interact. energy: -0.029 local terms energy: -131.772872 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -378.338124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.338124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.338124 (E_RNA) where: Base-Base interactions energy: -250.498 where: short stacking energy: -115.499 Base-Backbone interact. energy: 0.967 local terms energy: -128.807301 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -345.492277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.492277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.492277 (E_RNA) where: Base-Base interactions energy: -235.337 where: short stacking energy: -96.703 Base-Backbone interact. energy: -0.891 local terms energy: -109.264404 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -322.515351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.515351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.515351 (E_RNA) where: Base-Base interactions energy: -219.433 where: short stacking energy: -85.202 Base-Backbone interact. energy: -1.058 local terms energy: -102.023908 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -24.329 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: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -351.248267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.248267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.248267 (E_RNA) where: Base-Base interactions energy: -238.179 where: short stacking energy: -106.171 Base-Backbone interact. energy: -0.011 local terms energy: -113.057613 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -218.954099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.954099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.954099 (E_RNA) where: Base-Base interactions energy: -135.650 where: short stacking energy: -70.516 Base-Backbone interact. energy: 0.050 local terms energy: -83.353306 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -115.087293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.087293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.087293 (E_RNA) where: Base-Base interactions energy: -48.726 where: short stacking energy: -48.726 Base-Backbone interact. energy: -0.095 local terms energy: -66.266449 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -103.178188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.178188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.178188 (E_RNA) where: Base-Base interactions energy: -35.449 where: short stacking energy: -30.308 Base-Backbone interact. energy: -1.461 local terms energy: -66.268482 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -398.986518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.986518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.986518 (E_RNA) where: Base-Base interactions energy: -268.182 where: short stacking energy: -123.360 Base-Backbone interact. energy: -0.398 local terms energy: -130.405970 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -36.414 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: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -389.438004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.438004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.438004 (E_RNA) where: Base-Base interactions energy: -268.654 where: short stacking energy: -119.474 Base-Backbone interact. energy: -0.341 local terms energy: -120.442700 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.256 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: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -382.201472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.201472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.201472 (E_RNA) where: Base-Base interactions energy: -262.218 where: short stacking energy: -122.294 Base-Backbone interact. energy: -0.409 local terms energy: -119.574387 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -358.212279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.212279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.212279 (E_RNA) where: Base-Base interactions energy: -244.201 where: short stacking energy: -103.625 Base-Backbone interact. energy: -0.038 local terms energy: -113.973009 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -336.635539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.635539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.635539 (E_RNA) where: Base-Base interactions energy: -236.201 where: short stacking energy: -92.638 Base-Backbone interact. energy: -0.049 local terms energy: -100.385760 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -18.052 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: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -343.555584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.555584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.555584 (E_RNA) where: Base-Base interactions energy: -235.546 where: short stacking energy: -88.187 Base-Backbone interact. energy: -0.077 local terms energy: -107.932267 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -25.292 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: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -357.238203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.238203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.238203 (E_RNA) where: Base-Base interactions energy: -242.059 where: short stacking energy: -107.651 Base-Backbone interact. energy: -0.025 local terms energy: -115.153919 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -216.075380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.075380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.075380 (E_RNA) where: Base-Base interactions energy: -128.794 where: short stacking energy: -50.309 Base-Backbone interact. energy: -0.234 local terms energy: -87.047323 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -106.217939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.217939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.217939 (E_RNA) where: Base-Base interactions energy: -37.512 where: short stacking energy: -37.512 Base-Backbone interact. energy: -0.019 local terms energy: -68.686947 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -92.200320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.200320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.200320 (E_RNA) where: Base-Base interactions energy: -39.115 where: short stacking energy: -23.174 Base-Backbone interact. energy: 1.072 local terms energy: -54.157298 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -1.180 tors. eta vs tors. theta energy: 3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -399.589588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.589588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.589588 (E_RNA) where: Base-Base interactions energy: -271.191 where: short stacking energy: -124.195 Base-Backbone interact. energy: -0.666 local terms energy: -127.732325 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -384.370642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.370642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.370642 (E_RNA) where: Base-Base interactions energy: -260.837 where: short stacking energy: -114.150 Base-Backbone interact. energy: -0.058 local terms energy: -123.475808 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -378.101794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.101794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.101794 (E_RNA) where: Base-Base interactions energy: -271.725 where: short stacking energy: -124.959 Base-Backbone interact. energy: -0.000 local terms energy: -106.376707 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -367.205635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.205635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.205635 (E_RNA) where: Base-Base interactions energy: -247.770 where: short stacking energy: -112.406 Base-Backbone interact. energy: 0.147 local terms energy: -119.582808 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -36.716 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: 389 Temperature: 1.100000 Total energy: -336.486121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.486121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.486121 (E_RNA) where: Base-Base interactions energy: -237.429 where: short stacking energy: -94.932 Base-Backbone interact. energy: 1.069 local terms energy: -100.126124 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -26.453 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: 389 Temperature: 1.150000 Total energy: -324.305471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.305471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.305471 (E_RNA) where: Base-Base interactions energy: -212.737 where: short stacking energy: -101.428 Base-Backbone interact. energy: -0.369 local terms energy: -111.199206 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -300.798689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.798689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.798689 (E_RNA) where: Base-Base interactions energy: -201.270 where: short stacking energy: -93.332 Base-Backbone interact. energy: -0.222 local terms energy: -99.306378 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -256.146554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.146554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.146554 (E_RNA) where: Base-Base interactions energy: -162.222 where: short stacking energy: -76.711 Base-Backbone interact. energy: -0.628 local terms energy: -93.296765 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -18.034 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: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -113.088745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.088745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.088745 (E_RNA) where: Base-Base interactions energy: -41.256 where: short stacking energy: -39.098 Base-Backbone interact. energy: -0.407 local terms energy: -71.425166 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -8.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -116.533983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.533983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.533983 (E_RNA) where: Base-Base interactions energy: -46.630 where: short stacking energy: -31.347 Base-Backbone interact. energy: 0.136 local terms energy: -70.040479 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -388.058505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.058505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.058505 (E_RNA) where: Base-Base interactions energy: -264.371 where: short stacking energy: -116.124 Base-Backbone interact. energy: -0.047 local terms energy: -123.639813 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -35.695 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: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -389.915508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.915508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.915508 (E_RNA) where: Base-Base interactions energy: -270.763 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.399 local terms energy: -118.752674 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -33.484 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -369.879554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.879554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.879554 (E_RNA) where: Base-Base interactions energy: -253.309 where: short stacking energy: -108.906 Base-Backbone interact. energy: -0.063 local terms energy: -116.506645 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -32.527 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: 390 Temperature: 1.050000 Total energy: -370.433514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.433514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.433514 (E_RNA) where: Base-Base interactions energy: -249.537 where: short stacking energy: -111.146 Base-Backbone interact. energy: -0.014 local terms energy: -120.882294 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -323.761161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.761161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.761161 (E_RNA) where: Base-Base interactions energy: -204.057 where: short stacking energy: -101.027 Base-Backbone interact. energy: -0.227 local terms energy: -119.477836 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -26.147 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -321.991367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.991367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.991367 (E_RNA) where: Base-Base interactions energy: -208.223 where: short stacking energy: -89.400 Base-Backbone interact. energy: -0.174 local terms energy: -113.593920 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -308.819085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.819085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.819085 (E_RNA) where: Base-Base interactions energy: -212.642 where: short stacking energy: -90.043 Base-Backbone interact. energy: -0.175 local terms energy: -96.001784 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -238.672282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.672282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.672282 (E_RNA) where: Base-Base interactions energy: -154.560 where: short stacking energy: -75.999 Base-Backbone interact. energy: -0.669 local terms energy: -83.443566 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -115.712841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.712841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.712841 (E_RNA) where: Base-Base interactions energy: -43.764 where: short stacking energy: -43.764 Base-Backbone interact. energy: 2.159 local terms energy: -74.108128 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -111.967637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.967637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.967637 (E_RNA) where: Base-Base interactions energy: -36.254 where: short stacking energy: -33.548 Base-Backbone interact. energy: -0.292 local terms energy: -75.421443 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -385.470615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.470615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.470615 (E_RNA) where: Base-Base interactions energy: -261.818 where: short stacking energy: -113.584 Base-Backbone interact. energy: -0.004 local terms energy: -123.648744 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -376.848411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.848411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.848411 (E_RNA) where: Base-Base interactions energy: -258.917 where: short stacking energy: -105.667 Base-Backbone interact. energy: -0.286 local terms energy: -117.645531 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -368.262022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.262022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.262022 (E_RNA) where: Base-Base interactions energy: -243.858 where: short stacking energy: -111.139 Base-Backbone interact. energy: -0.037 local terms energy: -124.367085 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -35.361 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: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -363.459974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.459974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.459974 (E_RNA) where: Base-Base interactions energy: -246.941 where: short stacking energy: -113.316 Base-Backbone interact. energy: -0.072 local terms energy: -116.447021 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -32.106 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: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -313.756172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.756172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.756172 (E_RNA) where: Base-Base interactions energy: -207.995 where: short stacking energy: -97.242 Base-Backbone interact. energy: -0.004 local terms energy: -105.757727 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -326.570572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.570572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.570572 (E_RNA) where: Base-Base interactions energy: -210.460 where: short stacking energy: -93.852 Base-Backbone interact. energy: -0.112 local terms energy: -115.998754 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -309.286804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.286804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.286804 (E_RNA) where: Base-Base interactions energy: -199.396 where: short stacking energy: -83.085 Base-Backbone interact. energy: -0.162 local terms energy: -109.728067 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -14.736 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: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -229.715287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.715287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.715287 (E_RNA) where: Base-Base interactions energy: -135.344 where: short stacking energy: -65.822 Base-Backbone interact. energy: -1.405 local terms energy: -92.965743 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -121.918164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.918164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.918164 (E_RNA) where: Base-Base interactions energy: -50.731 where: short stacking energy: -44.706 Base-Backbone interact. energy: -0.074 local terms energy: -71.113790 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -104.648572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.648572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.648572 (E_RNA) where: Base-Base interactions energy: -35.138 where: short stacking energy: -32.496 Base-Backbone interact. energy: -0.136 local terms energy: -69.374806 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -389.846936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.846936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.846936 (E_RNA) where: Base-Base interactions energy: -264.216 where: short stacking energy: -123.065 Base-Backbone interact. energy: -0.010 local terms energy: -125.620702 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -392.365813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.365813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.365813 (E_RNA) where: Base-Base interactions energy: -262.893 where: short stacking energy: -125.730 Base-Backbone interact. energy: -0.579 local terms energy: -128.894614 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -370.980554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.980554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.980554 (E_RNA) where: Base-Base interactions energy: -253.392 where: short stacking energy: -116.083 Base-Backbone interact. energy: -0.047 local terms energy: -117.541383 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -368.595877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.595877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.595877 (E_RNA) where: Base-Base interactions energy: -252.966 where: short stacking energy: -105.733 Base-Backbone interact. energy: -0.607 local terms energy: -115.022860 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -318.502118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.502118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.502118 (E_RNA) where: Base-Base interactions energy: -210.954 where: short stacking energy: -90.596 Base-Backbone interact. energy: -0.116 local terms energy: -107.431962 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -311.611289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.611289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.611289 (E_RNA) where: Base-Base interactions energy: -214.822 where: short stacking energy: -77.461 Base-Backbone interact. energy: -0.752 local terms energy: -96.036665 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -22.975 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: 392 Temperature: 1.200000 Total energy: -315.211656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.211656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.211656 (E_RNA) where: Base-Base interactions energy: -209.892 where: short stacking energy: -86.879 Base-Backbone interact. energy: -1.427 local terms energy: -103.892266 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -202.238493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.238493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.238493 (E_RNA) where: Base-Base interactions energy: -115.362 where: short stacking energy: -53.307 Base-Backbone interact. energy: -0.046 local terms energy: -86.830774 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -13.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -104.297824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.297824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.297824 (E_RNA) where: Base-Base interactions energy: -40.676 where: short stacking energy: -21.886 Base-Backbone interact. energy: -0.915 local terms energy: -62.707258 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -9.506 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -111.375624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.375624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.375624 (E_RNA) where: Base-Base interactions energy: -38.228 where: short stacking energy: -37.822 Base-Backbone interact. energy: -0.767 local terms energy: -72.380333 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -395.009582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.009582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.009582 (E_RNA) where: Base-Base interactions energy: -260.931 where: short stacking energy: -123.346 Base-Backbone interact. energy: -0.489 local terms energy: -133.589596 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -36.763 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: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -385.045846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.045846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.045846 (E_RNA) where: Base-Base interactions energy: -259.729 where: short stacking energy: -114.824 Base-Backbone interact. energy: -0.042 local terms energy: -125.275585 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -374.016299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.016299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.016299 (E_RNA) where: Base-Base interactions energy: -253.364 where: short stacking energy: -118.575 Base-Backbone interact. energy: -0.036 local terms energy: -120.615790 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -361.527815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.527815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.527815 (E_RNA) where: Base-Base interactions energy: -242.657 where: short stacking energy: -107.968 Base-Backbone interact. energy: -0.290 local terms energy: -118.580450 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -16.626 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -300.683949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.683949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.683949 (E_RNA) where: Base-Base interactions energy: -195.870 where: short stacking energy: -92.505 Base-Backbone interact. energy: 0.446 local terms energy: -105.260181 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -23.363 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: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -315.681881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.681881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.681881 (E_RNA) where: Base-Base interactions energy: -212.277 where: short stacking energy: -84.722 Base-Backbone interact. energy: -0.358 local terms energy: -103.046395 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -24.533 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: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -312.911860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.911860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.911860 (E_RNA) where: Base-Base interactions energy: -210.345 where: short stacking energy: -97.366 Base-Backbone interact. energy: -0.005 local terms energy: -102.561647 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -27.052 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: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -260.894933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.894933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.894933 (E_RNA) where: Base-Base interactions energy: -169.074 where: short stacking energy: -77.989 Base-Backbone interact. energy: -0.094 local terms energy: -91.727692 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -129.882953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.882953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.882953 (E_RNA) where: Base-Base interactions energy: -55.782 where: short stacking energy: -37.936 Base-Backbone interact. energy: -0.241 local terms energy: -73.860506 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -97.972501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.972501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.972501 (E_RNA) where: Base-Base interactions energy: -26.037 where: short stacking energy: -26.037 Base-Backbone interact. energy: -0.199 local terms energy: -71.736409 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: 0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -394.768701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.768701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.768701 (E_RNA) where: Base-Base interactions energy: -269.663 where: short stacking energy: -119.282 Base-Backbone interact. energy: -0.001 local terms energy: -125.105052 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -37.957 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: 394 Temperature: 0.950000 Total energy: -392.376231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.376231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.376231 (E_RNA) where: Base-Base interactions energy: -266.038 where: short stacking energy: -125.201 Base-Backbone interact. energy: 0.041 local terms energy: -126.379054 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -37.710 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: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -369.857910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.857910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.857910 (E_RNA) where: Base-Base interactions energy: -253.182 where: short stacking energy: -114.216 Base-Backbone interact. energy: -0.103 local terms energy: -116.572633 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -367.867724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.867724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.867724 (E_RNA) where: Base-Base interactions energy: -250.311 where: short stacking energy: -108.055 Base-Backbone interact. energy: -0.465 local terms energy: -117.091018 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -16.081 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: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -324.191982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.191982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.191982 (E_RNA) where: Base-Base interactions energy: -212.519 where: short stacking energy: -96.151 Base-Backbone interact. energy: -2.903 local terms energy: -108.770276 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -306.698805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.698805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.698805 (E_RNA) where: Base-Base interactions energy: -222.326 where: short stacking energy: -79.945 Base-Backbone interact. energy: -0.820 local terms energy: -83.553033 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -8.227 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: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -299.347662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.347662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.347662 (E_RNA) where: Base-Base interactions energy: -201.406 where: short stacking energy: -81.553 Base-Backbone interact. energy: -0.425 local terms energy: -97.516271 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -259.652540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.652540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.652540 (E_RNA) where: Base-Base interactions energy: -163.320 where: short stacking energy: -69.623 Base-Backbone interact. energy: -0.488 local terms energy: -95.845185 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -20.821 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: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -115.560758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.560758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.560758 (E_RNA) where: Base-Base interactions energy: -45.642 where: short stacking energy: -42.774 Base-Backbone interact. energy: -0.359 local terms energy: -69.559793 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -11.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -117.048026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.048026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.048026 (E_RNA) where: Base-Base interactions energy: -45.244 where: short stacking energy: -42.169 Base-Backbone interact. energy: 1.985 local terms energy: -73.788162 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -14.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -386.814460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.814460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.814460 (E_RNA) where: Base-Base interactions energy: -265.115 where: short stacking energy: -120.252 Base-Backbone interact. energy: -0.449 local terms energy: -121.251105 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -37.794 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: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -369.021718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.021718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.021718 (E_RNA) where: Base-Base interactions energy: -245.608 where: short stacking energy: -104.748 Base-Backbone interact. energy: -0.625 local terms energy: -122.788595 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -371.037071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.037071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.037071 (E_RNA) where: Base-Base interactions energy: -246.800 where: short stacking energy: -112.245 Base-Backbone interact. energy: -0.270 local terms energy: -123.967203 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -13.658 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: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -370.025192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.025192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.025192 (E_RNA) where: Base-Base interactions energy: -254.462 where: short stacking energy: -112.213 Base-Backbone interact. energy: -0.001 local terms energy: -115.561991 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -16.597 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: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -328.641210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.641210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.641210 (E_RNA) where: Base-Base interactions energy: -216.133 where: short stacking energy: -106.816 Base-Backbone interact. energy: -0.526 local terms energy: -111.982256 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -18.777 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: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -308.056989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.056989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.056989 (E_RNA) where: Base-Base interactions energy: -208.727 where: short stacking energy: -93.194 Base-Backbone interact. energy: -0.044 local terms energy: -99.285732 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -316.530989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.530989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.530989 (E_RNA) where: Base-Base interactions energy: -213.655 where: short stacking energy: -84.716 Base-Backbone interact. energy: -0.166 local terms energy: -102.710849 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -11.503 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -242.402882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.402882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.402882 (E_RNA) where: Base-Base interactions energy: -143.311 where: short stacking energy: -66.770 Base-Backbone interact. energy: -1.358 local terms energy: -97.733724 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -117.669154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.669154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.669154 (E_RNA) where: Base-Base interactions energy: -43.775 where: short stacking energy: -37.656 Base-Backbone interact. energy: -0.474 local terms energy: -73.421023 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -10.231 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: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -126.851485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.851485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.851485 (E_RNA) where: Base-Base interactions energy: -52.283 where: short stacking energy: -44.373 Base-Backbone interact. energy: 0.693 local terms energy: -75.261146 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -394.666357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.666357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.666357 (E_RNA) where: Base-Base interactions energy: -263.610 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.303 local terms energy: -130.752868 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -38.281 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: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -379.211212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.211212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.211212 (E_RNA) where: Base-Base interactions energy: -249.799 where: short stacking energy: -112.947 Base-Backbone interact. energy: -0.098 local terms energy: -129.314631 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -374.784990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.784990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.784990 (E_RNA) where: Base-Base interactions energy: -268.701 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.133 local terms energy: -105.950786 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -37.382 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: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -379.029593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.029593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.029593 (E_RNA) where: Base-Base interactions energy: -252.128 where: short stacking energy: -108.155 Base-Backbone interact. energy: 0.222 local terms energy: -127.123558 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -307.430614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.430614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.430614 (E_RNA) where: Base-Base interactions energy: -195.733 where: short stacking energy: -87.736 Base-Backbone interact. energy: -0.352 local terms energy: -111.345551 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -25.825 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: 396 Temperature: 1.150000 Total energy: -287.010653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.010653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.010653 (E_RNA) where: Base-Base interactions energy: -194.711 where: short stacking energy: -82.854 Base-Backbone interact. energy: -0.719 local terms energy: -91.580789 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -313.710266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.710266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.710266 (E_RNA) where: Base-Base interactions energy: -218.819 where: short stacking energy: -91.145 Base-Backbone interact. energy: -0.358 local terms energy: -94.533045 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -9.681 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -14.384 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: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -241.814435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.814435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.814435 (E_RNA) where: Base-Base interactions energy: -151.353 where: short stacking energy: -68.660 Base-Backbone interact. energy: 0.802 local terms energy: -91.263051 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -117.143658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.143658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.143658 (E_RNA) where: Base-Base interactions energy: -42.375 where: short stacking energy: -41.829 Base-Backbone interact. energy: 1.100 local terms energy: -75.868031 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -100.596930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.596930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.596930 (E_RNA) where: Base-Base interactions energy: -38.327 where: short stacking energy: -34.211 Base-Backbone interact. energy: -0.547 local terms energy: -61.722720 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: 3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -390.291592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.291592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.291592 (E_RNA) where: Base-Base interactions energy: -266.508 where: short stacking energy: -113.693 Base-Backbone interact. energy: -0.046 local terms energy: -123.737769 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -379.277945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.277945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.277945 (E_RNA) where: Base-Base interactions energy: -259.921 where: short stacking energy: -117.182 Base-Backbone interact. energy: -0.168 local terms energy: -119.188991 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -388.739518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.739518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.739518 (E_RNA) where: Base-Base interactions energy: -261.133 where: short stacking energy: -122.915 Base-Backbone interact. energy: -0.786 local terms energy: -126.820488 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -36.864 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: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -375.028671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.028671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.028671 (E_RNA) where: Base-Base interactions energy: -256.320 where: short stacking energy: -114.695 Base-Backbone interact. energy: -0.330 local terms energy: -118.378749 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -320.624895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.624895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.624895 (E_RNA) where: Base-Base interactions energy: -207.329 where: short stacking energy: -93.468 Base-Backbone interact. energy: -0.086 local terms energy: -113.210235 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -27.216 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: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -310.633672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.633672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.633672 (E_RNA) where: Base-Base interactions energy: -214.133 where: short stacking energy: -98.023 Base-Backbone interact. energy: -0.368 local terms energy: -96.133467 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -32.833 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: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -311.461078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.461078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.461078 (E_RNA) where: Base-Base interactions energy: -213.271 where: short stacking energy: -90.454 Base-Backbone interact. energy: 1.009 local terms energy: -99.198694 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -30.682 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: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -227.611779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.611779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.611779 (E_RNA) where: Base-Base interactions energy: -148.624 where: short stacking energy: -67.538 Base-Backbone interact. energy: -0.265 local terms energy: -78.723254 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -11.733 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: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -127.866852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.866852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.866852 (E_RNA) where: Base-Base interactions energy: -55.782 where: short stacking energy: -47.067 Base-Backbone interact. energy: -0.128 local terms energy: -71.957031 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -121.603343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.603343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.603343 (E_RNA) where: Base-Base interactions energy: -51.384 where: short stacking energy: -39.891 Base-Backbone interact. energy: 2.337 local terms energy: -72.556527 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -2.179 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: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -389.899059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.899059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.899059 (E_RNA) where: Base-Base interactions energy: -268.363 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.258 local terms energy: -121.278603 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -387.224544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.224544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.224544 (E_RNA) where: Base-Base interactions energy: -260.557 where: short stacking energy: -116.613 Base-Backbone interact. energy: -0.004 local terms energy: -126.663202 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -34.132 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: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -371.983761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.983761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.983761 (E_RNA) where: Base-Base interactions energy: -250.614 where: short stacking energy: -107.536 Base-Backbone interact. energy: -0.003 local terms energy: -121.366351 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -33.818 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: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -382.831430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.831430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.831430 (E_RNA) where: Base-Base interactions energy: -250.980 where: short stacking energy: -113.695 Base-Backbone interact. energy: -0.122 local terms energy: -131.729080 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -329.987208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.987208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.987208 (E_RNA) where: Base-Base interactions energy: -223.284 where: short stacking energy: -98.383 Base-Backbone interact. energy: -0.684 local terms energy: -106.019952 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -311.040269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.040269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.040269 (E_RNA) where: Base-Base interactions energy: -194.001 where: short stacking energy: -87.520 Base-Backbone interact. energy: -0.609 local terms energy: -116.430503 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -275.414380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.414380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.414380 (E_RNA) where: Base-Base interactions energy: -174.963 where: short stacking energy: -82.273 Base-Backbone interact. energy: -0.762 local terms energy: -99.688742 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -204.924936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.924936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.924936 (E_RNA) where: Base-Base interactions energy: -126.010 where: short stacking energy: -58.314 Base-Backbone interact. energy: 0.116 local terms energy: -79.031655 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -113.396627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.396627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.396627 (E_RNA) where: Base-Base interactions energy: -40.119 where: short stacking energy: -36.284 Base-Backbone interact. energy: -2.198 local terms energy: -71.079762 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: 4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -114.667788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.667788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.667788 (E_RNA) where: Base-Base interactions energy: -47.616 where: short stacking energy: -37.232 Base-Backbone interact. energy: 0.911 local terms energy: -67.963577 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -390.911325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.911325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.911325 (E_RNA) where: Base-Base interactions energy: -263.367 where: short stacking energy: -122.914 Base-Backbone interact. energy: -0.601 local terms energy: -126.943015 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -31.811 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: 399 Temperature: 0.950000 Total energy: -382.784182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.784182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.784182 (E_RNA) where: Base-Base interactions energy: -254.017 where: short stacking energy: -114.601 Base-Backbone interact. energy: -0.158 local terms energy: -128.608984 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -373.346601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.346601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.346601 (E_RNA) where: Base-Base interactions energy: -249.986 where: short stacking energy: -110.818 Base-Backbone interact. energy: -0.683 local terms energy: -122.677829 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -371.676438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.676438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.676438 (E_RNA) where: Base-Base interactions energy: -246.816 where: short stacking energy: -106.057 Base-Backbone interact. energy: -0.090 local terms energy: -124.770659 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -339.555525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.555525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.555525 (E_RNA) where: Base-Base interactions energy: -221.853 where: short stacking energy: -95.088 Base-Backbone interact. energy: -0.063 local terms energy: -117.640011 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -320.564909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.564909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.564909 (E_RNA) where: Base-Base interactions energy: -209.336 where: short stacking energy: -89.677 Base-Backbone interact. energy: -1.115 local terms energy: -110.113990 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -241.249421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.249421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.249421 (E_RNA) where: Base-Base interactions energy: -159.025 where: short stacking energy: -62.391 Base-Backbone interact. energy: 0.310 local terms energy: -82.534705 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -8.711 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: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -247.871136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.871136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.871136 (E_RNA) where: Base-Base interactions energy: -157.232 where: short stacking energy: -81.187 Base-Backbone interact. energy: -0.690 local terms energy: -89.949118 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -21.286 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: 399 Temperature: 1.300000 Total energy: -125.608953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.608953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.608953 (E_RNA) where: Base-Base interactions energy: -55.809 where: short stacking energy: -45.103 Base-Backbone interact. energy: -1.120 local terms energy: -68.679816 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -0.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -105.723802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.723802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.723802 (E_RNA) where: Base-Base interactions energy: -35.760 where: short stacking energy: -34.813 Base-Backbone interact. energy: -0.314 local terms energy: -69.649153 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -12.010 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: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -393.951766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.951766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.951766 (E_RNA) where: Base-Base interactions energy: -267.403 where: short stacking energy: -120.722 Base-Backbone interact. energy: -0.497 local terms energy: -126.051926 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -390.972796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.972796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.972796 (E_RNA) where: Base-Base interactions energy: -264.930 where: short stacking energy: -119.579 Base-Backbone interact. energy: 0.744 local terms energy: -126.786042 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -372.852070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.852070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.852070 (E_RNA) where: Base-Base interactions energy: -261.565 where: short stacking energy: -120.322 Base-Backbone interact. energy: -0.545 local terms energy: -110.741513 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -36.439 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -365.580419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.580419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.580419 (E_RNA) where: Base-Base interactions energy: -246.495 where: short stacking energy: -108.501 Base-Backbone interact. energy: -0.284 local terms energy: -118.801795 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -339.751683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.751683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.751683 (E_RNA) where: Base-Base interactions energy: -233.071 where: short stacking energy: -108.843 Base-Backbone interact. energy: -1.102 local terms energy: -105.578924 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -322.102072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.102072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.102072 (E_RNA) where: Base-Base interactions energy: -221.688 where: short stacking energy: -88.542 Base-Backbone interact. energy: -0.031 local terms energy: -100.383737 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -30.164 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: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -261.976468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.976468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.976468 (E_RNA) where: Base-Base interactions energy: -152.654 where: short stacking energy: -82.365 Base-Backbone interact. energy: -0.337 local terms energy: -108.986217 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -23.294 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: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -252.953993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.953993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.953993 (E_RNA) where: Base-Base interactions energy: -159.834 where: short stacking energy: -75.236 Base-Backbone interact. energy: -0.944 local terms energy: -92.175322 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -115.551516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.551516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.551516 (E_RNA) where: Base-Base interactions energy: -40.606 where: short stacking energy: -39.869 Base-Backbone interact. energy: -0.061 local terms energy: -74.884898 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -10.155 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -8.242 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: 400 Temperature: 1.350000 Total energy: -106.495244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.495244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.495244 (E_RNA) where: Base-Base interactions energy: -34.871 where: short stacking energy: -32.469 Base-Backbone interact. energy: -0.496 local terms energy: -71.128823 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -9.821 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: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -396.261563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.261563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.261563 (E_RNA) where: Base-Base interactions energy: -268.802 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.002 local terms energy: -127.456792 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -384.805927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.805927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.805927 (E_RNA) where: Base-Base interactions energy: -260.647 where: short stacking energy: -116.530 Base-Backbone interact. energy: -0.125 local terms energy: -124.033709 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -374.280688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.280688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.280688 (E_RNA) where: Base-Base interactions energy: -257.401 where: short stacking energy: -111.031 Base-Backbone interact. energy: -0.091 local terms energy: -116.788648 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -33.796 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: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -356.346064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.346064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.346064 (E_RNA) where: Base-Base interactions energy: -247.070 where: short stacking energy: -104.981 Base-Backbone interact. energy: -0.009 local terms energy: -109.266759 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -15.053 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: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -350.817970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.817970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.817970 (E_RNA) where: Base-Base interactions energy: -247.125 where: short stacking energy: -107.729 Base-Backbone interact. energy: 0.788 local terms energy: -104.481034 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -28.536 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: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -321.304075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.304075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.304075 (E_RNA) where: Base-Base interactions energy: -224.293 where: short stacking energy: -83.036 Base-Backbone interact. energy: 3.540 local terms energy: -100.551002 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -24.758 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -254.843402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.843402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.843402 (E_RNA) where: Base-Base interactions energy: -162.667 where: short stacking energy: -77.493 Base-Backbone interact. energy: -0.306 local terms energy: -91.870660 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -20.824 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: 401 Temperature: 1.250000 Total energy: -249.740414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.740414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.740414 (E_RNA) where: Base-Base interactions energy: -154.405 where: short stacking energy: -78.788 Base-Backbone interact. energy: -1.034 local terms energy: -94.302218 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -105.597189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.597189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.597189 (E_RNA) where: Base-Base interactions energy: -38.244 where: short stacking energy: -37.153 Base-Backbone interact. energy: 0.218 local terms energy: -67.570970 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: 4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -113.416513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.416513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.416513 (E_RNA) where: Base-Base interactions energy: -37.601 where: short stacking energy: -21.202 Base-Backbone interact. energy: 0.035 local terms energy: -75.850296 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -14.492 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: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -384.825775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.825775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.825775 (E_RNA) where: Base-Base interactions energy: -260.322 where: short stacking energy: -117.129 Base-Backbone interact. energy: -0.149 local terms energy: -124.354761 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -383.468247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.468247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.468247 (E_RNA) where: Base-Base interactions energy: -262.194 where: short stacking energy: -116.465 Base-Backbone interact. energy: -0.362 local terms energy: -120.911276 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -385.782727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.782727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.782727 (E_RNA) where: Base-Base interactions energy: -265.395 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.020 local terms energy: -120.368105 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -358.164876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.164876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.164876 (E_RNA) where: Base-Base interactions energy: -237.413 where: short stacking energy: -99.671 Base-Backbone interact. energy: -0.660 local terms energy: -120.091857 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -343.185116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.185116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.185116 (E_RNA) where: Base-Base interactions energy: -235.135 where: short stacking energy: -106.459 Base-Backbone interact. energy: -2.209 local terms energy: -105.841135 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -32.571 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: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -332.602656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.602656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.602656 (E_RNA) where: Base-Base interactions energy: -228.025 where: short stacking energy: -102.151 Base-Backbone interact. energy: -0.150 local terms energy: -104.427711 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -27.058 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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -294.544057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.544057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.544057 (E_RNA) where: Base-Base interactions energy: -203.849 where: short stacking energy: -88.982 Base-Backbone interact. energy: -0.509 local terms energy: -90.186660 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -20.341 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: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -232.666002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.666002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.666002 (E_RNA) where: Base-Base interactions energy: -152.880 where: short stacking energy: -67.190 Base-Backbone interact. energy: -0.582 local terms energy: -79.204674 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -12.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -124.261355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.261355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.261355 (E_RNA) where: Base-Base interactions energy: -56.865 where: short stacking energy: -54.341 Base-Backbone interact. energy: -0.120 local terms energy: -67.277035 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -101.151445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.151445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.151445 (E_RNA) where: Base-Base interactions energy: -34.668 where: short stacking energy: -23.914 Base-Backbone interact. energy: -0.609 local terms energy: -65.874623 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -9.012 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: 3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -391.783028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.783028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.783028 (E_RNA) where: Base-Base interactions energy: -266.642 where: short stacking energy: -119.645 Base-Backbone interact. energy: -0.003 local terms energy: -125.137819 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -390.147291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.147291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.147291 (E_RNA) where: Base-Base interactions energy: -263.694 where: short stacking energy: -118.928 Base-Backbone interact. energy: -0.002 local terms energy: -126.451269 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -383.273388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.273388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.273388 (E_RNA) where: Base-Base interactions energy: -260.755 where: short stacking energy: -115.016 Base-Backbone interact. energy: -0.537 local terms energy: -121.981623 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -20.518 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: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -365.415814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.415814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.415814 (E_RNA) where: Base-Base interactions energy: -244.389 where: short stacking energy: -108.489 Base-Backbone interact. energy: -0.049 local terms energy: -120.977655 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -37.518 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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -339.290119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.290119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.290119 (E_RNA) where: Base-Base interactions energy: -225.320 where: short stacking energy: -92.697 Base-Backbone interact. energy: -0.065 local terms energy: -113.904629 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -350.101369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.101369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.101369 (E_RNA) where: Base-Base interactions energy: -239.921 where: short stacking energy: -108.340 Base-Backbone interact. energy: -0.573 local terms energy: -109.607568 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -322.113101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.113101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.113101 (E_RNA) where: Base-Base interactions energy: -218.978 where: short stacking energy: -90.397 Base-Backbone interact. energy: -0.916 local terms energy: -102.219045 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -15.060 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: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -199.346151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.346151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.346151 (E_RNA) where: Base-Base interactions energy: -112.150 where: short stacking energy: -52.935 Base-Backbone interact. energy: -0.618 local terms energy: -86.578417 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -107.686368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.686368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.686368 (E_RNA) where: Base-Base interactions energy: -34.111 where: short stacking energy: -27.970 Base-Backbone interact. energy: -0.227 local terms energy: -73.348215 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: 1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -131.532003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.532003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.532003 (E_RNA) where: Base-Base interactions energy: -63.415 where: short stacking energy: -47.333 Base-Backbone interact. energy: 0.582 local terms energy: -68.698980 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -12.262 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: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -393.922990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.922990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.922990 (E_RNA) where: Base-Base interactions energy: -261.838 where: short stacking energy: -116.089 Base-Backbone interact. energy: -0.119 local terms energy: -131.965740 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -36.113 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: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -380.765338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.765338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.765338 (E_RNA) where: Base-Base interactions energy: -258.063 where: short stacking energy: -121.384 Base-Backbone interact. energy: -0.624 local terms energy: -122.078498 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -372.926436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.926436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.926436 (E_RNA) where: Base-Base interactions energy: -249.861 where: short stacking energy: -107.756 Base-Backbone interact. energy: -0.509 local terms energy: -122.555891 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -36.936 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: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -370.937939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.937939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.937939 (E_RNA) where: Base-Base interactions energy: -246.521 where: short stacking energy: -109.543 Base-Backbone interact. energy: -0.775 local terms energy: -123.642073 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -362.893446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.893446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.893446 (E_RNA) where: Base-Base interactions energy: -254.956 where: short stacking energy: -118.597 Base-Backbone interact. energy: -0.008 local terms energy: -107.929578 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -36.265 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: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -314.298702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.298702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.298702 (E_RNA) where: Base-Base interactions energy: -222.032 where: short stacking energy: -90.559 Base-Backbone interact. energy: 0.148 local terms energy: -92.414075 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -307.124108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.124108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.124108 (E_RNA) where: Base-Base interactions energy: -198.039 where: short stacking energy: -78.227 Base-Backbone interact. energy: -0.211 local terms energy: -108.873886 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -212.335213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.335213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.335213 (E_RNA) where: Base-Base interactions energy: -128.291 where: short stacking energy: -54.695 Base-Backbone interact. energy: -0.188 local terms energy: -83.856407 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -114.305923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.305923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.305923 (E_RNA) where: Base-Base interactions energy: -42.144 where: short stacking energy: -38.566 Base-Backbone interact. energy: -0.485 local terms energy: -71.677475 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -108.960825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.960825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.960825 (E_RNA) where: Base-Base interactions energy: -42.433 where: short stacking energy: -32.553 Base-Backbone interact. energy: -0.365 local terms energy: -66.163178 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -394.040912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.040912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.040912 (E_RNA) where: Base-Base interactions energy: -269.341 where: short stacking energy: -120.802 Base-Backbone interact. energy: -0.526 local terms energy: -124.173933 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -35.307 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: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -392.447282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.447282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.447282 (E_RNA) where: Base-Base interactions energy: -277.061 where: short stacking energy: -121.307 Base-Backbone interact. energy: -0.118 local terms energy: -115.267685 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -377.996620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.996620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.996620 (E_RNA) where: Base-Base interactions energy: -259.692 where: short stacking energy: -116.861 Base-Backbone interact. energy: -0.946 local terms energy: -117.358113 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -35.338 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: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -370.357575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.357575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.357575 (E_RNA) where: Base-Base interactions energy: -248.995 where: short stacking energy: -108.597 Base-Backbone interact. energy: -0.478 local terms energy: -120.884772 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -364.963526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.963526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.963526 (E_RNA) where: Base-Base interactions energy: -248.165 where: short stacking energy: -112.794 Base-Backbone interact. energy: -0.599 local terms energy: -116.199585 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -298.767112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.767112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.767112 (E_RNA) where: Base-Base interactions energy: -205.380 where: short stacking energy: -85.428 Base-Backbone interact. energy: -0.094 local terms energy: -93.292606 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -309.645788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.645788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.645788 (E_RNA) where: Base-Base interactions energy: -220.635 where: short stacking energy: -85.073 Base-Backbone interact. energy: -1.235 local terms energy: -87.776712 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -258.138982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.138982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.138982 (E_RNA) where: Base-Base interactions energy: -167.893 where: short stacking energy: -63.529 Base-Backbone interact. energy: -0.034 local terms energy: -90.211884 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -124.389653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.389653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.389653 (E_RNA) where: Base-Base interactions energy: -47.775 where: short stacking energy: -46.178 Base-Backbone interact. energy: -0.058 local terms energy: -76.555966 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -7.812 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: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -112.560335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.560335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.560335 (E_RNA) where: Base-Base interactions energy: -36.296 where: short stacking energy: -34.804 Base-Backbone interact. energy: -0.201 local terms energy: -76.064255 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -396.293163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.293163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.293163 (E_RNA) where: Base-Base interactions energy: -265.920 where: short stacking energy: -120.253 Base-Backbone interact. energy: -0.322 local terms energy: -130.050859 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -385.252319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.252319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.252319 (E_RNA) where: Base-Base interactions energy: -269.409 where: short stacking energy: -122.486 Base-Backbone interact. energy: 0.955 local terms energy: -116.797946 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -34.641 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: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -374.150703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.150703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.150703 (E_RNA) where: Base-Base interactions energy: -253.776 where: short stacking energy: -109.111 Base-Backbone interact. energy: -0.008 local terms energy: -120.366981 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -16.470 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: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -373.962237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.962237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.962237 (E_RNA) where: Base-Base interactions energy: -243.536 where: short stacking energy: -106.647 Base-Backbone interact. energy: -0.989 local terms energy: -129.437660 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -17.503 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: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -363.451189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.451189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.451189 (E_RNA) where: Base-Base interactions energy: -248.731 where: short stacking energy: -108.553 Base-Backbone interact. energy: -0.104 local terms energy: -114.616422 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -30.341 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: 406 Temperature: 1.150000 Total energy: -327.642867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.642867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.642867 (E_RNA) where: Base-Base interactions energy: -222.316 where: short stacking energy: -85.550 Base-Backbone interact. energy: -1.692 local terms energy: -103.634072 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -307.558424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.558424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.558424 (E_RNA) where: Base-Base interactions energy: -217.513 where: short stacking energy: -93.228 Base-Backbone interact. energy: -0.080 local terms energy: -89.965582 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -243.970618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.970618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.970618 (E_RNA) where: Base-Base interactions energy: -155.320 where: short stacking energy: -66.987 Base-Backbone interact. energy: 0.962 local terms energy: -89.612629 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -145.448402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.448402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.448402 (E_RNA) where: Base-Base interactions energy: -77.941 where: short stacking energy: -52.732 Base-Backbone interact. energy: -0.572 local terms energy: -66.935132 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -118.069762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.069762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.069762 (E_RNA) where: Base-Base interactions energy: -40.396 where: short stacking energy: -37.289 Base-Backbone interact. energy: -1.273 local terms energy: -76.401203 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: 1.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -392.425656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.425656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.425656 (E_RNA) where: Base-Base interactions energy: -266.922 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.498 local terms energy: -125.005908 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -17.090 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: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -380.331924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.331924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.331924 (E_RNA) where: Base-Base interactions energy: -269.960 where: short stacking energy: -116.685 Base-Backbone interact. energy: 2.702 local terms energy: -113.073696 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -15.770 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: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -372.330127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.330127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.330127 (E_RNA) where: Base-Base interactions energy: -250.465 where: short stacking energy: -116.496 Base-Backbone interact. energy: -0.092 local terms energy: -121.773805 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -367.061810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.061810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.061810 (E_RNA) where: Base-Base interactions energy: -253.315 where: short stacking energy: -108.743 Base-Backbone interact. energy: -0.422 local terms energy: -113.325298 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -372.478832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.478832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.478832 (E_RNA) where: Base-Base interactions energy: -246.475 where: short stacking energy: -112.821 Base-Backbone interact. energy: -0.295 local terms energy: -125.708720 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -331.842904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.842904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.842904 (E_RNA) where: Base-Base interactions energy: -230.967 where: short stacking energy: -91.197 Base-Backbone interact. energy: -0.641 local terms energy: -100.235308 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -300.907779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.907779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.907779 (E_RNA) where: Base-Base interactions energy: -203.273 where: short stacking energy: -82.306 Base-Backbone interact. energy: -0.216 local terms energy: -97.419010 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -22.777 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: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -203.886737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.886737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.886737 (E_RNA) where: Base-Base interactions energy: -116.542 where: short stacking energy: -62.146 Base-Backbone interact. energy: -0.221 local terms energy: -87.124166 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -11.841 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: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -127.573723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.573723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.573723 (E_RNA) where: Base-Base interactions energy: -59.673 where: short stacking energy: -37.767 Base-Backbone interact. energy: 1.583 local terms energy: -69.483353 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -118.410901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.410901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.410901 (E_RNA) where: Base-Base interactions energy: -34.521 where: short stacking energy: -34.074 Base-Backbone interact. energy: -0.567 local terms energy: -83.323502 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -6.427 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: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -394.695707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.695707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.695707 (E_RNA) where: Base-Base interactions energy: -271.345 where: short stacking energy: -121.975 Base-Backbone interact. energy: -0.032 local terms energy: -123.318835 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -391.219379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.219379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.219379 (E_RNA) where: Base-Base interactions energy: -263.721 where: short stacking energy: -117.302 Base-Backbone interact. energy: -0.001 local terms energy: -127.497306 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -35.144 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: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -384.877211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.877211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.877211 (E_RNA) where: Base-Base interactions energy: -263.137 where: short stacking energy: -118.430 Base-Backbone interact. energy: -0.041 local terms energy: -121.699141 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -13.713 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: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -373.247609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.247609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.247609 (E_RNA) where: Base-Base interactions energy: -250.368 where: short stacking energy: -109.120 Base-Backbone interact. energy: -0.885 local terms energy: -121.994623 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -15.395 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: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -345.223655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.223655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.223655 (E_RNA) where: Base-Base interactions energy: -233.609 where: short stacking energy: -108.701 Base-Backbone interact. energy: -0.061 local terms energy: -111.553676 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -33.121 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: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -352.059694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.059694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.059694 (E_RNA) where: Base-Base interactions energy: -241.478 where: short stacking energy: -99.110 Base-Backbone interact. energy: -0.407 local terms energy: -110.174730 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -296.535387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.535387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.535387 (E_RNA) where: Base-Base interactions energy: -203.483 where: short stacking energy: -83.820 Base-Backbone interact. energy: -0.317 local terms energy: -92.735752 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -182.622714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.622714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.622714 (E_RNA) where: Base-Base interactions energy: -112.917 where: short stacking energy: -49.785 Base-Backbone interact. energy: -0.829 local terms energy: -68.876689 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -113.113626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.113626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.113626 (E_RNA) where: Base-Base interactions energy: -35.475 where: short stacking energy: -32.125 Base-Backbone interact. energy: -0.146 local terms energy: -77.492823 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: 1.517 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: 408 Temperature: 1.350000 Total energy: -130.168982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.168982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.168982 (E_RNA) where: Base-Base interactions energy: -57.855 where: short stacking energy: -41.624 Base-Backbone interact. energy: 3.120 local terms energy: -75.434366 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -9.486 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: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -384.184883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.184883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.184883 (E_RNA) where: Base-Base interactions energy: -265.852 where: short stacking energy: -122.637 Base-Backbone interact. energy: -0.054 local terms energy: -118.279425 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -11.390 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: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -379.381607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.381607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.381607 (E_RNA) where: Base-Base interactions energy: -265.966 where: short stacking energy: -116.527 Base-Backbone interact. energy: -0.006 local terms energy: -113.409796 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -35.048 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -374.264048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.264048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.264048 (E_RNA) where: Base-Base interactions energy: -253.132 where: short stacking energy: -113.390 Base-Backbone interact. energy: -0.766 local terms energy: -120.365615 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.261 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: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -371.237901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.237901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.237901 (E_RNA) where: Base-Base interactions energy: -246.711 where: short stacking energy: -106.747 Base-Backbone interact. energy: -0.301 local terms energy: -124.225942 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -18.069 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: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -324.577609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.577609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.577609 (E_RNA) where: Base-Base interactions energy: -218.265 where: short stacking energy: -100.339 Base-Backbone interact. energy: 0.364 local terms energy: -106.676630 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -32.197 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: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -352.097682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.097682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.097682 (E_RNA) where: Base-Base interactions energy: -237.991 where: short stacking energy: -107.016 Base-Backbone interact. energy: -1.102 local terms energy: -113.004648 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -34.426 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: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -307.905731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.905731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.905731 (E_RNA) where: Base-Base interactions energy: -214.804 where: short stacking energy: -76.468 Base-Backbone interact. energy: -0.092 local terms energy: -93.010082 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -22.520 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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -221.577424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.577424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.577424 (E_RNA) where: Base-Base interactions energy: -142.274 where: short stacking energy: -52.013 Base-Backbone interact. energy: -0.582 local terms energy: -78.721073 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -116.686076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.686076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.686076 (E_RNA) where: Base-Base interactions energy: -40.147 where: short stacking energy: -40.147 Base-Backbone interact. energy: 0.500 local terms energy: -77.039132 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -110.613692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.613692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.613692 (E_RNA) where: Base-Base interactions energy: -45.021 where: short stacking energy: -30.918 Base-Backbone interact. energy: -0.395 local terms energy: -65.196928 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: 2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -396.684081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.684081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.684081 (E_RNA) where: Base-Base interactions energy: -267.965 where: short stacking energy: -121.357 Base-Backbone interact. energy: -0.731 local terms energy: -127.988113 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -17.247 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: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -391.731854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.731854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.731854 (E_RNA) where: Base-Base interactions energy: -258.600 where: short stacking energy: -114.359 Base-Backbone interact. energy: -0.588 local terms energy: -132.543241 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -371.515494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.515494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.515494 (E_RNA) where: Base-Base interactions energy: -255.062 where: short stacking energy: -112.959 Base-Backbone interact. energy: -0.298 local terms energy: -116.155935 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -374.427299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.427299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.427299 (E_RNA) where: Base-Base interactions energy: -255.557 where: short stacking energy: -114.029 Base-Backbone interact. energy: -0.495 local terms energy: -118.375499 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -359.818670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.818670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.818670 (E_RNA) where: Base-Base interactions energy: -245.355 where: short stacking energy: -104.526 Base-Backbone interact. energy: 0.784 local terms energy: -115.246946 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -325.018459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.018459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.018459 (E_RNA) where: Base-Base interactions energy: -219.614 where: short stacking energy: -88.734 Base-Backbone interact. energy: -0.020 local terms energy: -105.384868 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -30.508 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: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -311.480072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.480072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.480072 (E_RNA) where: Base-Base interactions energy: -220.438 where: short stacking energy: -88.047 Base-Backbone interact. energy: -0.013 local terms energy: -91.028985 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -224.950483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.950483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.950483 (E_RNA) where: Base-Base interactions energy: -141.834 where: short stacking energy: -66.922 Base-Backbone interact. energy: -0.131 local terms energy: -82.985971 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -111.058147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.058147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.058147 (E_RNA) where: Base-Base interactions energy: -34.801 where: short stacking energy: -34.801 Base-Backbone interact. energy: -0.292 local terms energy: -75.965467 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -97.117736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.117736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.117736 (E_RNA) where: Base-Base interactions energy: -36.579 where: short stacking energy: -28.332 Base-Backbone interact. energy: 4.664 local terms energy: -65.203160 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: 3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -402.687899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.687899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.687899 (E_RNA) where: Base-Base interactions energy: -268.690 where: short stacking energy: -120.622 Base-Backbone interact. energy: -0.298 local terms energy: -133.699746 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -20.802 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: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -382.387493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.387493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.387493 (E_RNA) where: Base-Base interactions energy: -262.820 where: short stacking energy: -119.054 Base-Backbone interact. energy: -0.526 local terms energy: -119.041604 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -35.191 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: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -382.278939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.278939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.278939 (E_RNA) where: Base-Base interactions energy: -254.514 where: short stacking energy: -113.996 Base-Backbone interact. energy: -0.173 local terms energy: -127.591584 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -375.067463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.067463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.067463 (E_RNA) where: Base-Base interactions energy: -252.076 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.009 local terms energy: -122.982511 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -357.425813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.425813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.425813 (E_RNA) where: Base-Base interactions energy: -243.632 where: short stacking energy: -106.757 Base-Backbone interact. energy: 0.420 local terms energy: -114.213567 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -33.181 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: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -314.854286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.854286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.854286 (E_RNA) where: Base-Base interactions energy: -213.441 where: short stacking energy: -85.050 Base-Backbone interact. energy: -0.339 local terms energy: -101.074131 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -27.074 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: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -309.650917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.650917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.650917 (E_RNA) where: Base-Base interactions energy: -215.594 where: short stacking energy: -89.900 Base-Backbone interact. energy: -0.367 local terms energy: -93.689510 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -249.659071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.659071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.659071 (E_RNA) where: Base-Base interactions energy: -154.714 where: short stacking energy: -81.606 Base-Backbone interact. energy: -0.099 local terms energy: -94.846107 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -23.244 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: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -110.899058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.899058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.899058 (E_RNA) where: Base-Base interactions energy: -39.787 where: short stacking energy: -29.405 Base-Backbone interact. energy: -0.392 local terms energy: -70.720225 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: 1.048 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: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -103.903842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.903842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.903842 (E_RNA) where: Base-Base interactions energy: -34.374 where: short stacking energy: -34.374 Base-Backbone interact. energy: -0.140 local terms energy: -69.390443 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -3.903 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: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -388.359869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.359869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.359869 (E_RNA) where: Base-Base interactions energy: -266.259 where: short stacking energy: -118.687 Base-Backbone interact. energy: -1.207 local terms energy: -120.893732 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -35.336 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -381.435762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.435762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.435762 (E_RNA) where: Base-Base interactions energy: -262.491 where: short stacking energy: -121.808 Base-Backbone interact. energy: -0.053 local terms energy: -118.890998 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -371.573983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.573983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.573983 (E_RNA) where: Base-Base interactions energy: -251.422 where: short stacking energy: -108.779 Base-Backbone interact. energy: -0.591 local terms energy: -119.560621 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -36.279 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: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -365.709951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.709951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.709951 (E_RNA) where: Base-Base interactions energy: -241.890 where: short stacking energy: -105.965 Base-Backbone interact. energy: 0.167 local terms energy: -123.986405 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -363.253279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.253279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.253279 (E_RNA) where: Base-Base interactions energy: -239.185 where: short stacking energy: -112.247 Base-Backbone interact. energy: -0.552 local terms energy: -123.516327 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -321.322436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.322436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.322436 (E_RNA) where: Base-Base interactions energy: -218.334 where: short stacking energy: -88.893 Base-Backbone interact. energy: -0.238 local terms energy: -102.750477 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -24.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -315.423597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.423597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.423597 (E_RNA) where: Base-Base interactions energy: -215.501 where: short stacking energy: -71.700 Base-Backbone interact. energy: -0.174 local terms energy: -99.748494 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -24.545 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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -246.405781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.405781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.405781 (E_RNA) where: Base-Base interactions energy: -156.410 where: short stacking energy: -70.053 Base-Backbone interact. energy: -0.302 local terms energy: -89.694465 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -114.616915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.616915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.616915 (E_RNA) where: Base-Base interactions energy: -39.887 where: short stacking energy: -37.736 Base-Backbone interact. energy: 0.176 local terms energy: -74.905454 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -4.826 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: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -112.854767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.854767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.854767 (E_RNA) where: Base-Base interactions energy: -37.242 where: short stacking energy: -29.975 Base-Backbone interact. energy: -0.448 local terms energy: -75.165061 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -386.779869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.779869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.779869 (E_RNA) where: Base-Base interactions energy: -260.807 where: short stacking energy: -114.661 Base-Backbone interact. energy: -0.254 local terms energy: -125.718425 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -18.961 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: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -378.472950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.472950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.472950 (E_RNA) where: Base-Base interactions energy: -248.970 where: short stacking energy: -110.704 Base-Backbone interact. energy: -0.002 local terms energy: -129.500332 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -375.039779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.039779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.039779 (E_RNA) where: Base-Base interactions energy: -260.441 where: short stacking energy: -114.520 Base-Backbone interact. energy: -0.003 local terms energy: -114.595659 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -372.223613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.223613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.223613 (E_RNA) where: Base-Base interactions energy: -256.063 where: short stacking energy: -116.770 Base-Backbone interact. energy: -0.041 local terms energy: -116.119645 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -34.883 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: 413 Temperature: 1.100000 Total energy: -361.243623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.243623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.243623 (E_RNA) where: Base-Base interactions energy: -244.353 where: short stacking energy: -106.208 Base-Backbone interact. energy: -0.221 local terms energy: -116.669485 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -31.967 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: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -316.352507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.352507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.352507 (E_RNA) where: Base-Base interactions energy: -229.003 where: short stacking energy: -91.779 Base-Backbone interact. energy: 1.670 local terms energy: -89.019926 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -10.081 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -10.024 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -295.018661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.018661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.018661 (E_RNA) where: Base-Base interactions energy: -207.409 where: short stacking energy: -85.929 Base-Backbone interact. energy: 2.283 local terms energy: -89.893135 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -21.942 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: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -223.149899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.149899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.149899 (E_RNA) where: Base-Base interactions energy: -140.981 where: short stacking energy: -62.567 Base-Backbone interact. energy: -0.282 local terms energy: -81.886598 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -11.919 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: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -142.925062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.925062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.925062 (E_RNA) where: Base-Base interactions energy: -53.525 where: short stacking energy: -41.689 Base-Backbone interact. energy: -0.189 local terms energy: -89.210879 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -12.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -105.040975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.040975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.040975 (E_RNA) where: Base-Base interactions energy: -30.965 where: short stacking energy: -21.467 Base-Backbone interact. energy: -0.238 local terms energy: -73.838435 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -9.941 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: 414 Temperature: 0.900000 Total energy: -386.965447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.965447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.965447 (E_RNA) where: Base-Base interactions energy: -266.524 where: short stacking energy: -115.704 Base-Backbone interact. energy: -0.436 local terms energy: -120.004996 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -387.929113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.929113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.929113 (E_RNA) where: Base-Base interactions energy: -259.652 where: short stacking energy: -114.435 Base-Backbone interact. energy: -0.666 local terms energy: -127.610729 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -33.510 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: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -383.838746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.838746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.838746 (E_RNA) where: Base-Base interactions energy: -261.051 where: short stacking energy: -118.904 Base-Backbone interact. energy: -0.001 local terms energy: -122.787222 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -18.355 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: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -369.987647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.987647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.987647 (E_RNA) where: Base-Base interactions energy: -249.664 where: short stacking energy: -107.683 Base-Backbone interact. energy: -0.151 local terms energy: -120.171924 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -31.409 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: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -359.583017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.583017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.583017 (E_RNA) where: Base-Base interactions energy: -235.385 where: short stacking energy: -103.003 Base-Backbone interact. energy: -0.012 local terms energy: -124.186218 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -333.748141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.748141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.748141 (E_RNA) where: Base-Base interactions energy: -224.314 where: short stacking energy: -95.360 Base-Backbone interact. energy: -0.087 local terms energy: -109.347724 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -315.504566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.504566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.504566 (E_RNA) where: Base-Base interactions energy: -216.752 where: short stacking energy: -82.556 Base-Backbone interact. energy: -0.212 local terms energy: -98.541216 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -227.867285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.867285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.867285 (E_RNA) where: Base-Base interactions energy: -143.249 where: short stacking energy: -68.022 Base-Backbone interact. energy: -0.395 local terms energy: -84.222734 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -129.051317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.051317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.051317 (E_RNA) where: Base-Base interactions energy: -49.671 where: short stacking energy: -41.776 Base-Backbone interact. energy: -0.295 local terms energy: -79.085335 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -10.666 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: 414 Temperature: 1.350000 Total energy: -105.006733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.006733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.006733 (E_RNA) where: Base-Base interactions energy: -42.583 where: short stacking energy: -35.155 Base-Backbone interact. energy: -0.461 local terms energy: -61.962357 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: 2.796 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: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -391.738724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.738724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.738724 (E_RNA) where: Base-Base interactions energy: -265.638 where: short stacking energy: -111.698 Base-Backbone interact. energy: -1.358 local terms energy: -124.743348 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -392.848336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.848336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.848336 (E_RNA) where: Base-Base interactions energy: -267.402 where: short stacking energy: -125.067 Base-Backbone interact. energy: -0.342 local terms energy: -125.103970 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -18.842 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: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -377.120077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.120077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.120077 (E_RNA) where: Base-Base interactions energy: -245.916 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.111 local terms energy: -131.093310 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -19.758 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: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -373.830965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.830965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.830965 (E_RNA) where: Base-Base interactions energy: -254.643 where: short stacking energy: -112.999 Base-Backbone interact. energy: -0.118 local terms energy: -119.069871 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -36.100 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -360.082885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.082885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.082885 (E_RNA) where: Base-Base interactions energy: -245.519 where: short stacking energy: -102.864 Base-Backbone interact. energy: -0.166 local terms energy: -114.398031 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -16.237 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: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -322.387832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.387832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.387832 (E_RNA) where: Base-Base interactions energy: -220.472 where: short stacking energy: -80.513 Base-Backbone interact. energy: -0.233 local terms energy: -101.683033 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -23.399 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: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -312.600148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.600148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.600148 (E_RNA) where: Base-Base interactions energy: -210.508 where: short stacking energy: -79.771 Base-Backbone interact. energy: -0.318 local terms energy: -101.774943 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -26.336 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: 415 Temperature: 1.250000 Total energy: -242.908486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.908486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.908486 (E_RNA) where: Base-Base interactions energy: -151.659 where: short stacking energy: -56.803 Base-Backbone interact. energy: 1.914 local terms energy: -93.162750 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -7.722 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: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -121.975324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.975324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.975324 (E_RNA) where: Base-Base interactions energy: -48.027 where: short stacking energy: -48.027 Base-Backbone interact. energy: 0.093 local terms energy: -74.041934 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -165.147811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.147811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.147811 (E_RNA) where: Base-Base interactions energy: -82.784 where: short stacking energy: -42.524 Base-Backbone interact. energy: -0.463 local terms energy: -81.900436 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -6.346 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: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -399.508616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.508616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.508616 (E_RNA) where: Base-Base interactions energy: -268.236 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.068 local terms energy: -131.204991 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -385.142613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.142613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.142613 (E_RNA) where: Base-Base interactions energy: -256.001 where: short stacking energy: -115.702 Base-Backbone interact. energy: -0.559 local terms energy: -128.583145 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -374.884206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.884206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.884206 (E_RNA) where: Base-Base interactions energy: -257.302 where: short stacking energy: -115.554 Base-Backbone interact. energy: -0.043 local terms energy: -117.539157 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -39.575 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: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -365.180968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.180968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.180968 (E_RNA) where: Base-Base interactions energy: -238.768 where: short stacking energy: -105.619 Base-Backbone interact. energy: -0.348 local terms energy: -126.065275 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -34.088 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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -337.415941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.415941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.415941 (E_RNA) where: Base-Base interactions energy: -222.153 where: short stacking energy: -92.834 Base-Backbone interact. energy: -0.965 local terms energy: -114.297887 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -14.794 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: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -349.319276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.319276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.319276 (E_RNA) where: Base-Base interactions energy: -238.141 where: short stacking energy: -115.973 Base-Backbone interact. energy: -0.043 local terms energy: -111.134710 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -311.247660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.247660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.247660 (E_RNA) where: Base-Base interactions energy: -208.957 where: short stacking energy: -84.264 Base-Backbone interact. energy: -0.030 local terms energy: -102.260805 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -221.645798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.645798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.645798 (E_RNA) where: Base-Base interactions energy: -140.404 where: short stacking energy: -54.573 Base-Backbone interact. energy: -0.708 local terms energy: -80.533645 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -9.026 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: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -172.550579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.550579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.550579 (E_RNA) where: Base-Base interactions energy: -99.250 where: short stacking energy: -55.296 Base-Backbone interact. energy: -0.166 local terms energy: -73.133871 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -126.422735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.422735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.422735 (E_RNA) where: Base-Base interactions energy: -61.243 where: short stacking energy: -32.745 Base-Backbone interact. energy: -0.169 local terms energy: -65.011545 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -8.810 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: 4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -384.767757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.767757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.767757 (E_RNA) where: Base-Base interactions energy: -260.989 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.437 local terms energy: -123.341522 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -19.853 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -373.312950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.312950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.312950 (E_RNA) where: Base-Base interactions energy: -247.127 where: short stacking energy: -114.152 Base-Backbone interact. energy: -0.751 local terms energy: -125.434651 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -371.712044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.712044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.712044 (E_RNA) where: Base-Base interactions energy: -249.711 where: short stacking energy: -120.517 Base-Backbone interact. energy: -0.406 local terms energy: -121.595310 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -35.403 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: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -371.090648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.090648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.090648 (E_RNA) where: Base-Base interactions energy: -238.687 where: short stacking energy: -107.825 Base-Backbone interact. energy: -0.985 local terms energy: -131.418848 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -335.084197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.084197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.084197 (E_RNA) where: Base-Base interactions energy: -232.605 where: short stacking energy: -100.003 Base-Backbone interact. energy: -0.298 local terms energy: -102.180947 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -353.241503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.241503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.241503 (E_RNA) where: Base-Base interactions energy: -234.215 where: short stacking energy: -111.389 Base-Backbone interact. energy: -0.643 local terms energy: -118.382839 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -15.035 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: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -315.176189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.176189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.176189 (E_RNA) where: Base-Base interactions energy: -217.426 where: short stacking energy: -91.699 Base-Backbone interact. energy: -0.946 local terms energy: -96.803499 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -246.232021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.232021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.232021 (E_RNA) where: Base-Base interactions energy: -160.114 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.384 local terms energy: -85.734429 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -199.601425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.601425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.601425 (E_RNA) where: Base-Base interactions energy: -110.279 where: short stacking energy: -58.583 Base-Backbone interact. energy: -0.033 local terms energy: -89.288891 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -13.950 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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -111.694206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.694206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.694206 (E_RNA) where: Base-Base interactions energy: -45.312 where: short stacking energy: -19.283 Base-Backbone interact. energy: -0.325 local terms energy: -66.057135 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -12.297 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: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -389.298288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.298288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.298288 (E_RNA) where: Base-Base interactions energy: -262.951 where: short stacking energy: -116.443 Base-Backbone interact. energy: -0.117 local terms energy: -126.229722 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -385.823013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.823013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.823013 (E_RNA) where: Base-Base interactions energy: -258.907 where: short stacking energy: -116.832 Base-Backbone interact. energy: -0.088 local terms energy: -126.827874 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -370.114401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.114401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.114401 (E_RNA) where: Base-Base interactions energy: -256.720 where: short stacking energy: -110.991 Base-Backbone interact. energy: -0.139 local terms energy: -113.254831 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -32.583 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: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -381.057888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.057888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.057888 (E_RNA) where: Base-Base interactions energy: -258.842 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.006 local terms energy: -122.210159 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -370.129376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.129376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.129376 (E_RNA) where: Base-Base interactions energy: -244.370 where: short stacking energy: -108.648 Base-Backbone interact. energy: -0.629 local terms energy: -125.130667 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -327.490539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.490539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.490539 (E_RNA) where: Base-Base interactions energy: -213.917 where: short stacking energy: -91.386 Base-Backbone interact. energy: -0.127 local terms energy: -113.446420 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -13.626 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: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -332.140154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.140154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.140154 (E_RNA) where: Base-Base interactions energy: -220.552 where: short stacking energy: -86.661 Base-Backbone interact. energy: -1.151 local terms energy: -110.437475 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -284.187403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.187403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.187403 (E_RNA) where: Base-Base interactions energy: -186.286 where: short stacking energy: -84.951 Base-Backbone interact. energy: -0.340 local terms energy: -97.561460 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -185.286527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.286527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.286527 (E_RNA) where: Base-Base interactions energy: -101.400 where: short stacking energy: -57.664 Base-Backbone interact. energy: -0.169 local terms energy: -83.717312 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -110.957966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.957966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.957966 (E_RNA) where: Base-Base interactions energy: -43.570 where: short stacking energy: -38.401 Base-Backbone interact. energy: -0.636 local terms energy: -66.751080 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: 2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -382.335430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.335430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.335430 (E_RNA) where: Base-Base interactions energy: -255.498 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.282 local terms energy: -126.555359 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -387.480314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.480314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.480314 (E_RNA) where: Base-Base interactions energy: -258.624 where: short stacking energy: -118.597 Base-Backbone interact. energy: -0.049 local terms energy: -128.807765 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -371.901713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.901713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.901713 (E_RNA) where: Base-Base interactions energy: -255.294 where: short stacking energy: -108.857 Base-Backbone interact. energy: -0.008 local terms energy: -116.600445 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -366.355591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.355591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.355591 (E_RNA) where: Base-Base interactions energy: -250.666 where: short stacking energy: -112.828 Base-Backbone interact. energy: 0.723 local terms energy: -116.412301 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -356.871802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.871802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.871802 (E_RNA) where: Base-Base interactions energy: -238.375 where: short stacking energy: -95.310 Base-Backbone interact. energy: -0.201 local terms energy: -118.295863 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -322.442041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.442041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.442041 (E_RNA) where: Base-Base interactions energy: -211.171 where: short stacking energy: -93.302 Base-Backbone interact. energy: -0.221 local terms energy: -111.049513 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -295.673313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.673313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.673313 (E_RNA) where: Base-Base interactions energy: -203.267 where: short stacking energy: -81.826 Base-Backbone interact. energy: -0.162 local terms energy: -92.244264 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -7.927 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: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -278.972892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.972892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.972892 (E_RNA) where: Base-Base interactions energy: -183.881 where: short stacking energy: -80.311 Base-Backbone interact. energy: -0.467 local terms energy: -94.625488 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -175.949922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.949922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.949922 (E_RNA) where: Base-Base interactions energy: -89.530 where: short stacking energy: -48.022 Base-Backbone interact. energy: -0.225 local terms energy: -86.195245 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -10.150 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: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -102.340497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.340497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.340497 (E_RNA) where: Base-Base interactions energy: -34.567 where: short stacking energy: -28.436 Base-Backbone interact. energy: 0.076 local terms energy: -67.849565 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -2.390 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: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -394.654982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.654982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.654982 (E_RNA) where: Base-Base interactions energy: -267.812 where: short stacking energy: -116.034 Base-Backbone interact. energy: -0.001 local terms energy: -126.841771 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -379.150800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.150800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.150800 (E_RNA) where: Base-Base interactions energy: -267.631 where: short stacking energy: -125.774 Base-Backbone interact. energy: -1.147 local terms energy: -110.372437 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -34.681 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: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -370.705995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.705995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.705995 (E_RNA) where: Base-Base interactions energy: -251.094 where: short stacking energy: -108.570 Base-Backbone interact. energy: 0.110 local terms energy: -119.721742 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -363.670865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.670865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.670865 (E_RNA) where: Base-Base interactions energy: -246.475 where: short stacking energy: -103.183 Base-Backbone interact. energy: -0.743 local terms energy: -116.452950 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -35.634 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: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -347.487161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.487161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.487161 (E_RNA) where: Base-Base interactions energy: -239.549 where: short stacking energy: -103.258 Base-Backbone interact. energy: -0.012 local terms energy: -107.926154 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -328.814160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.814160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.814160 (E_RNA) where: Base-Base interactions energy: -222.787 where: short stacking energy: -85.322 Base-Backbone interact. energy: -0.073 local terms energy: -105.953610 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -297.169288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.169288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.169288 (E_RNA) where: Base-Base interactions energy: -196.141 where: short stacking energy: -82.609 Base-Backbone interact. energy: -1.619 local terms energy: -99.409111 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -263.111019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.111019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.111019 (E_RNA) where: Base-Base interactions energy: -169.664 where: short stacking energy: -76.212 Base-Backbone interact. energy: -0.041 local terms energy: -93.406100 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -161.894017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.894017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.894017 (E_RNA) where: Base-Base interactions energy: -80.509 where: short stacking energy: -47.011 Base-Backbone interact. energy: 0.852 local terms energy: -82.237530 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -7.196 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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -110.001053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.001053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.001053 (E_RNA) where: Base-Base interactions energy: -36.092 where: short stacking energy: -35.940 Base-Backbone interact. energy: -0.430 local terms energy: -73.478605 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -3.508 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: 421 Temperature: 0.900000 Total energy: -392.566613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.566613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.566613 (E_RNA) where: Base-Base interactions energy: -265.357 where: short stacking energy: -123.717 Base-Backbone interact. energy: -0.022 local terms energy: -127.188370 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -38.050 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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -384.244071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.244071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.244071 (E_RNA) where: Base-Base interactions energy: -256.639 where: short stacking energy: -121.293 Base-Backbone interact. energy: -0.916 local terms energy: -126.689707 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -368.377163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.377163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.377163 (E_RNA) where: Base-Base interactions energy: -252.974 where: short stacking energy: -109.219 Base-Backbone interact. energy: -0.487 local terms energy: -114.916455 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -19.688 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: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -362.892954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.892954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.892954 (E_RNA) where: Base-Base interactions energy: -246.758 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.293 local terms energy: -115.842221 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -355.809217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.809217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.809217 (E_RNA) where: Base-Base interactions energy: -241.566 where: short stacking energy: -105.799 Base-Backbone interact. energy: -0.309 local terms energy: -113.933745 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -31.251 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: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -332.463356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.463356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.463356 (E_RNA) where: Base-Base interactions energy: -228.225 where: short stacking energy: -89.281 Base-Backbone interact. energy: -0.851 local terms energy: -103.387772 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -294.709196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.709196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.709196 (E_RNA) where: Base-Base interactions energy: -201.530 where: short stacking energy: -91.424 Base-Backbone interact. energy: 0.931 local terms energy: -94.110699 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -17.276 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -249.777874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.777874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.777874 (E_RNA) where: Base-Base interactions energy: -159.905 where: short stacking energy: -66.536 Base-Backbone interact. energy: -0.603 local terms energy: -89.269576 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -12.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -106.813307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.813307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.813307 (E_RNA) where: Base-Base interactions energy: -41.422 where: short stacking energy: -32.716 Base-Backbone interact. energy: 0.090 local terms energy: -65.481244 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: 5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -98.606459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.606459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.606459 (E_RNA) where: Base-Base interactions energy: -34.002 where: short stacking energy: -29.690 Base-Backbone interact. energy: -0.257 local terms energy: -64.348266 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -10.288 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: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -398.535422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.535422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.535422 (E_RNA) where: Base-Base interactions energy: -274.574 where: short stacking energy: -128.173 Base-Backbone interact. energy: -0.045 local terms energy: -123.917041 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -18.099 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: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -385.478667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.478667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.478667 (E_RNA) where: Base-Base interactions energy: -263.516 where: short stacking energy: -112.399 Base-Backbone interact. energy: -0.018 local terms energy: -121.945043 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -380.873682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.873682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.873682 (E_RNA) where: Base-Base interactions energy: -254.327 where: short stacking energy: -116.143 Base-Backbone interact. energy: -0.149 local terms energy: -126.397904 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -380.531210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.531210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.531210 (E_RNA) where: Base-Base interactions energy: -259.769 where: short stacking energy: -118.482 Base-Backbone interact. energy: -0.001 local terms energy: -120.761291 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -370.554504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.554504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.554504 (E_RNA) where: Base-Base interactions energy: -250.235 where: short stacking energy: -116.731 Base-Backbone interact. energy: -0.006 local terms energy: -120.314113 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -307.519878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.519878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.519878 (E_RNA) where: Base-Base interactions energy: -206.200 where: short stacking energy: -90.685 Base-Backbone interact. energy: -0.474 local terms energy: -100.845356 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -264.321338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.321338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.321338 (E_RNA) where: Base-Base interactions energy: -181.668 where: short stacking energy: -75.666 Base-Backbone interact. energy: 0.763 local terms energy: -83.415736 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -4.041 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -306.595199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.595199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.595199 (E_RNA) where: Base-Base interactions energy: -205.576 where: short stacking energy: -77.995 Base-Backbone interact. energy: -0.102 local terms energy: -100.917341 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -27.951 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: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -114.955006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.955006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.955006 (E_RNA) where: Base-Base interactions energy: -44.399 where: short stacking energy: -34.634 Base-Backbone interact. energy: 0.641 local terms energy: -71.196904 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: 0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -146.499230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.499230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.499230 (E_RNA) where: Base-Base interactions energy: -66.606 where: short stacking energy: -33.154 Base-Backbone interact. energy: -0.525 local terms energy: -79.368281 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -389.365395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.365395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.365395 (E_RNA) where: Base-Base interactions energy: -257.974 where: short stacking energy: -116.810 Base-Backbone interact. energy: -0.001 local terms energy: -131.389931 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -21.322 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: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -389.117081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.117081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.117081 (E_RNA) where: Base-Base interactions energy: -260.290 where: short stacking energy: -117.317 Base-Backbone interact. energy: -0.009 local terms energy: -128.818481 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -36.791 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: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -362.977888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.977888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.977888 (E_RNA) where: Base-Base interactions energy: -244.128 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.598 local terms energy: -118.251314 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -369.974102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.974102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.974102 (E_RNA) where: Base-Base interactions energy: -255.471 where: short stacking energy: -119.809 Base-Backbone interact. energy: -0.188 local terms energy: -114.314784 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -350.957831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.957831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.957831 (E_RNA) where: Base-Base interactions energy: -248.255 where: short stacking energy: -101.730 Base-Backbone interact. energy: 0.234 local terms energy: -102.936931 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -33.066 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -319.950647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.950647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.950647 (E_RNA) where: Base-Base interactions energy: -224.164 where: short stacking energy: -92.553 Base-Backbone interact. energy: -0.356 local terms energy: -95.430343 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -23.665 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: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -240.116761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.116761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.116761 (E_RNA) where: Base-Base interactions energy: -145.259 where: short stacking energy: -60.488 Base-Backbone interact. energy: -0.085 local terms energy: -94.773356 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -15.044 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: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -272.789742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.789742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.789742 (E_RNA) where: Base-Base interactions energy: -172.699 where: short stacking energy: -74.805 Base-Backbone interact. energy: -0.900 local terms energy: -99.190870 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -122.646826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.646826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.646826 (E_RNA) where: Base-Base interactions energy: -51.303 where: short stacking energy: -38.958 Base-Backbone interact. energy: -0.176 local terms energy: -71.167642 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -95.744420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.744420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.744420 (E_RNA) where: Base-Base interactions energy: -38.761 where: short stacking energy: -37.927 Base-Backbone interact. energy: 0.020 local terms energy: -57.003617 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -2.081 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -387.366635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.366635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.366635 (E_RNA) where: Base-Base interactions energy: -264.048 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.044 local terms energy: -123.273919 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -18.915 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: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -382.240937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.240937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.240937 (E_RNA) where: Base-Base interactions energy: -268.005 where: short stacking energy: -117.279 Base-Backbone interact. energy: -0.021 local terms energy: -114.214446 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -367.435974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.435974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.435974 (E_RNA) where: Base-Base interactions energy: -244.199 where: short stacking energy: -108.040 Base-Backbone interact. energy: -0.044 local terms energy: -123.193453 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -362.849807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.849807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.849807 (E_RNA) where: Base-Base interactions energy: -249.177 where: short stacking energy: -106.736 Base-Backbone interact. energy: -0.711 local terms energy: -112.962195 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -362.478555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.478555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.478555 (E_RNA) where: Base-Base interactions energy: -245.406 where: short stacking energy: -108.501 Base-Backbone interact. energy: -0.611 local terms energy: -116.461495 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -316.946258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.946258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.946258 (E_RNA) where: Base-Base interactions energy: -207.456 where: short stacking energy: -84.137 Base-Backbone interact. energy: -0.186 local terms energy: -109.304135 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -25.836 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: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -262.920602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.920602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.920602 (E_RNA) where: Base-Base interactions energy: -174.348 where: short stacking energy: -65.205 Base-Backbone interact. energy: -0.859 local terms energy: -87.713604 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -255.541390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.541390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.541390 (E_RNA) where: Base-Base interactions energy: -172.012 where: short stacking energy: -76.370 Base-Backbone interact. energy: -0.156 local terms energy: -83.373169 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -4.070 tors. eta vs tors. theta energy: -20.747 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: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -108.049589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.049589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.049589 (E_RNA) where: Base-Base interactions energy: -39.735 where: short stacking energy: -35.898 Base-Backbone interact. energy: -0.253 local terms energy: -68.061648 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -13.325 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: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -115.723024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.723024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.723024 (E_RNA) where: Base-Base interactions energy: -45.389 where: short stacking energy: -40.875 Base-Backbone interact. energy: -0.301 local terms energy: -70.033401 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -7.272 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: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -395.174565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.174565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.174565 (E_RNA) where: Base-Base interactions energy: -260.467 where: short stacking energy: -124.089 Base-Backbone interact. energy: -0.298 local terms energy: -134.409946 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -391.631667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.631667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.631667 (E_RNA) where: Base-Base interactions energy: -259.664 where: short stacking energy: -114.481 Base-Backbone interact. energy: -0.019 local terms energy: -131.948714 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -372.740559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.740559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.740559 (E_RNA) where: Base-Base interactions energy: -254.243 where: short stacking energy: -107.507 Base-Backbone interact. energy: -1.320 local terms energy: -117.177326 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -377.445552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.445552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.445552 (E_RNA) where: Base-Base interactions energy: -255.184 where: short stacking energy: -111.329 Base-Backbone interact. energy: -0.076 local terms energy: -122.185597 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -359.111735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.111735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.111735 (E_RNA) where: Base-Base interactions energy: -243.911 where: short stacking energy: -110.264 Base-Backbone interact. energy: -0.015 local terms energy: -115.185509 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -324.837860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.837860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.837860 (E_RNA) where: Base-Base interactions energy: -228.164 where: short stacking energy: -104.521 Base-Backbone interact. energy: -1.214 local terms energy: -95.459513 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -295.439014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.439014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.439014 (E_RNA) where: Base-Base interactions energy: -200.644 where: short stacking energy: -78.312 Base-Backbone interact. energy: -0.449 local terms energy: -94.345802 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -5.237 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: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -238.585764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.585764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.585764 (E_RNA) where: Base-Base interactions energy: -160.052 where: short stacking energy: -61.722 Base-Backbone interact. energy: -0.381 local terms energy: -78.153417 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -114.244321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.244321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.244321 (E_RNA) where: Base-Base interactions energy: -47.304 where: short stacking energy: -37.932 Base-Backbone interact. energy: -1.940 local terms energy: -65.000412 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -8.986 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: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -101.638171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.638171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.638171 (E_RNA) where: Base-Base interactions energy: -40.526 where: short stacking energy: -37.226 Base-Backbone interact. energy: -0.094 local terms energy: -61.017995 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -7.173 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: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -397.882184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.882184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.882184 (E_RNA) where: Base-Base interactions energy: -269.287 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.005 local terms energy: -128.590072 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -388.005855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.005855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.005855 (E_RNA) where: Base-Base interactions energy: -258.789 where: short stacking energy: -113.577 Base-Backbone interact. energy: -0.219 local terms energy: -128.998064 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -37.166 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: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -377.877486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.877486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.877486 (E_RNA) where: Base-Base interactions energy: -253.809 where: short stacking energy: -111.147 Base-Backbone interact. energy: -0.043 local terms energy: -124.025397 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -373.247869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.247869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.247869 (E_RNA) where: Base-Base interactions energy: -255.512 where: short stacking energy: -108.223 Base-Backbone interact. energy: -0.127 local terms energy: -117.608609 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -15.557 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: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -365.738163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.738163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.738163 (E_RNA) where: Base-Base interactions energy: -245.832 where: short stacking energy: -107.580 Base-Backbone interact. energy: -0.164 local terms energy: -119.741888 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -33.152 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: 426 Temperature: 1.150000 Total energy: -316.162128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.162128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.162128 (E_RNA) where: Base-Base interactions energy: -200.595 where: short stacking energy: -83.095 Base-Backbone interact. energy: -0.092 local terms energy: -115.474892 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -29.526 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -296.231236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.231236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.231236 (E_RNA) where: Base-Base interactions energy: -206.799 where: short stacking energy: -84.520 Base-Backbone interact. energy: -0.270 local terms energy: -89.161853 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -173.590388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.590388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.590388 (E_RNA) where: Base-Base interactions energy: -86.536 where: short stacking energy: -49.561 Base-Backbone interact. energy: -0.637 local terms energy: -86.417176 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -18.646 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: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -114.946401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.946401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.946401 (E_RNA) where: Base-Base interactions energy: -53.055 where: short stacking energy: -34.126 Base-Backbone interact. energy: -1.151 local terms energy: -60.740738 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -9.762 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -5.381 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: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -106.360129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.360129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.360129 (E_RNA) where: Base-Base interactions energy: -42.211 where: short stacking energy: -29.529 Base-Backbone interact. energy: 1.424 local terms energy: -65.572896 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: 3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -397.025205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.025205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.025205 (E_RNA) where: Base-Base interactions energy: -263.646 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.166 local terms energy: -133.212569 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -389.064067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.064067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.064067 (E_RNA) where: Base-Base interactions energy: -264.651 where: short stacking energy: -121.222 Base-Backbone interact. energy: -0.651 local terms energy: -123.761585 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -36.334 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -380.287451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.287451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.287451 (E_RNA) where: Base-Base interactions energy: -261.534 where: short stacking energy: -119.735 Base-Backbone interact. energy: -0.067 local terms energy: -118.686986 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -36.656 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: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -363.822878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.822878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.822878 (E_RNA) where: Base-Base interactions energy: -243.164 where: short stacking energy: -111.839 Base-Backbone interact. energy: -0.049 local terms energy: -120.609781 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -33.163 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: 427 Temperature: 1.100000 Total energy: -379.314867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.314867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.314867 (E_RNA) where: Base-Base interactions energy: -255.908 where: short stacking energy: -113.733 Base-Backbone interact. energy: -0.880 local terms energy: -122.526318 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -36.277 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: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -307.695635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.695635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.695635 (E_RNA) where: Base-Base interactions energy: -202.867 where: short stacking energy: -92.877 Base-Backbone interact. energy: -0.049 local terms energy: -104.779690 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -322.275214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.275214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.275214 (E_RNA) where: Base-Base interactions energy: -223.409 where: short stacking energy: -88.897 Base-Backbone interact. energy: -0.027 local terms energy: -98.839291 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -185.299548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.299548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.299548 (E_RNA) where: Base-Base interactions energy: -115.521 where: short stacking energy: -49.411 Base-Backbone interact. energy: -1.086 local terms energy: -68.691852 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -2.158 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: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -133.867135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.867135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.867135 (E_RNA) where: Base-Base interactions energy: -62.779 where: short stacking energy: -30.673 Base-Backbone interact. energy: 0.258 local terms energy: -71.346215 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -108.150866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.150866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.150866 (E_RNA) where: Base-Base interactions energy: -33.319 where: short stacking energy: -20.039 Base-Backbone interact. energy: -0.321 local terms energy: -74.511534 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -10.581 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: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -404.785748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.785748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.785748 (E_RNA) where: Base-Base interactions energy: -274.714 where: short stacking energy: -127.569 Base-Backbone interact. energy: -0.001 local terms energy: -130.071483 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -378.217665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.217665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.217665 (E_RNA) where: Base-Base interactions energy: -260.735 where: short stacking energy: -107.684 Base-Backbone interact. energy: -0.461 local terms energy: -117.021577 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -16.823 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: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -373.595093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.595093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.595093 (E_RNA) where: Base-Base interactions energy: -255.167 where: short stacking energy: -110.495 Base-Backbone interact. energy: -0.005 local terms energy: -118.423459 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -16.645 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -376.428894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.428894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.428894 (E_RNA) where: Base-Base interactions energy: -255.737 where: short stacking energy: -113.872 Base-Backbone interact. energy: -0.004 local terms energy: -120.688236 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -14.039 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: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -372.176126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.176126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.176126 (E_RNA) where: Base-Base interactions energy: -250.260 where: short stacking energy: -111.116 Base-Backbone interact. energy: -0.603 local terms energy: -121.312369 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -22.227 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: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -318.876453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.876453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.876453 (E_RNA) where: Base-Base interactions energy: -215.713 where: short stacking energy: -90.535 Base-Backbone interact. energy: -1.167 local terms energy: -101.996678 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -26.038 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: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -317.329656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.329656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.329656 (E_RNA) where: Base-Base interactions energy: -217.951 where: short stacking energy: -88.671 Base-Backbone interact. energy: 0.135 local terms energy: -99.514550 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -214.934840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.934840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.934840 (E_RNA) where: Base-Base interactions energy: -126.699 where: short stacking energy: -52.976 Base-Backbone interact. energy: -0.767 local terms energy: -87.468808 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -9.191 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: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -123.014439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.014439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.014439 (E_RNA) where: Base-Base interactions energy: -46.936 where: short stacking energy: -41.487 Base-Backbone interact. energy: -0.230 local terms energy: -75.849112 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -121.418101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.418101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.418101 (E_RNA) where: Base-Base interactions energy: -45.911 where: short stacking energy: -46.011 Base-Backbone interact. energy: -0.259 local terms energy: -75.248783 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -4.690 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: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -398.190506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.190506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.190506 (E_RNA) where: Base-Base interactions energy: -266.382 where: short stacking energy: -126.784 Base-Backbone interact. energy: -0.218 local terms energy: -131.590417 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -380.204898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.204898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.204898 (E_RNA) where: Base-Base interactions energy: -254.130 where: short stacking energy: -106.445 Base-Backbone interact. energy: -0.746 local terms energy: -125.329039 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -36.748 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: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -378.070612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.070612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.070612 (E_RNA) where: Base-Base interactions energy: -259.785 where: short stacking energy: -112.997 Base-Backbone interact. energy: -0.878 local terms energy: -117.407602 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -35.966 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: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -369.880107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.880107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.880107 (E_RNA) where: Base-Base interactions energy: -247.790 where: short stacking energy: -112.220 Base-Backbone interact. energy: -0.427 local terms energy: -121.662971 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -33.746 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: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -355.297607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.297607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.297607 (E_RNA) where: Base-Base interactions energy: -238.577 where: short stacking energy: -103.352 Base-Backbone interact. energy: -0.146 local terms energy: -116.574901 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -35.801 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -335.877125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.877125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.877125 (E_RNA) where: Base-Base interactions energy: -230.879 where: short stacking energy: -99.106 Base-Backbone interact. energy: -0.167 local terms energy: -104.830700 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -306.957328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.957328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.957328 (E_RNA) where: Base-Base interactions energy: -207.121 where: short stacking energy: -79.684 Base-Backbone interact. energy: -0.271 local terms energy: -99.565540 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -15.457 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: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -263.475750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.475750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.475750 (E_RNA) where: Base-Base interactions energy: -173.458 where: short stacking energy: -69.919 Base-Backbone interact. energy: -0.328 local terms energy: -89.690468 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -113.732087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.732087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.732087 (E_RNA) where: Base-Base interactions energy: -40.383 where: short stacking energy: -40.383 Base-Backbone interact. energy: -0.311 local terms energy: -73.038703 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -106.050671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.050671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.050671 (E_RNA) where: Base-Base interactions energy: -40.716 where: short stacking energy: -36.699 Base-Backbone interact. energy: -0.173 local terms energy: -65.162067 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -0.055 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -394.997836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.997836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.997836 (E_RNA) where: Base-Base interactions energy: -265.635 where: short stacking energy: -123.220 Base-Backbone interact. energy: -0.642 local terms energy: -128.721328 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -383.705171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.705171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.705171 (E_RNA) where: Base-Base interactions energy: -264.127 where: short stacking energy: -115.009 Base-Backbone interact. energy: -0.003 local terms energy: -119.575358 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -36.463 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: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -374.996476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.996476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.996476 (E_RNA) where: Base-Base interactions energy: -253.512 where: short stacking energy: -115.271 Base-Backbone interact. energy: -0.007 local terms energy: -121.477572 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -364.692672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.692672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.692672 (E_RNA) where: Base-Base interactions energy: -245.404 where: short stacking energy: -116.512 Base-Backbone interact. energy: -0.438 local terms energy: -118.850074 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -352.334448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.334448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.334448 (E_RNA) where: Base-Base interactions energy: -247.218 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.053 local terms energy: -105.062973 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -9.310 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: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -334.192216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.192216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.192216 (E_RNA) where: Base-Base interactions energy: -227.182 where: short stacking energy: -98.780 Base-Backbone interact. energy: -0.053 local terms energy: -106.957007 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -28.031 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: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -245.004312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.004312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.004312 (E_RNA) where: Base-Base interactions energy: -162.925 where: short stacking energy: -60.242 Base-Backbone interact. energy: -0.946 local terms energy: -81.133132 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -282.865131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.865131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.865131 (E_RNA) where: Base-Base interactions energy: -195.366 where: short stacking energy: -84.854 Base-Backbone interact. energy: -0.377 local terms energy: -87.122284 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -20.166 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: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -112.635470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.635470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.635470 (E_RNA) where: Base-Base interactions energy: -42.180 where: short stacking energy: -35.872 Base-Backbone interact. energy: 3.142 local terms energy: -73.597175 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -107.667110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.667110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.667110 (E_RNA) where: Base-Base interactions energy: -38.128 where: short stacking energy: -33.286 Base-Backbone interact. energy: -0.029 local terms energy: -69.510637 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -400.638564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.638564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.638564 (E_RNA) where: Base-Base interactions energy: -279.281 where: short stacking energy: -126.111 Base-Backbone interact. energy: 0.123 local terms energy: -121.479857 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -16.404 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -377.592834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.592834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.592834 (E_RNA) where: Base-Base interactions energy: -258.484 where: short stacking energy: -115.775 Base-Backbone interact. energy: 0.226 local terms energy: -119.334627 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -14.774 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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -388.798271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.798271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.798271 (E_RNA) where: Base-Base interactions energy: -262.671 where: short stacking energy: -118.740 Base-Backbone interact. energy: -0.012 local terms energy: -126.115708 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -33.952 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: 431 Temperature: 1.050000 Total energy: -333.383529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.383529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.383529 (E_RNA) where: Base-Base interactions energy: -223.538 where: short stacking energy: -87.251 Base-Backbone interact. energy: -0.549 local terms energy: -109.295740 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -352.980495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.980495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.980495 (E_RNA) where: Base-Base interactions energy: -236.658 where: short stacking energy: -112.024 Base-Backbone interact. energy: -0.620 local terms energy: -115.702290 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -35.971 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: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -349.964551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.964551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.964551 (E_RNA) where: Base-Base interactions energy: -243.024 where: short stacking energy: -104.434 Base-Backbone interact. energy: -0.099 local terms energy: -106.842031 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -31.322 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: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -202.685250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.685250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.685250 (E_RNA) where: Base-Base interactions energy: -120.317 where: short stacking energy: -55.322 Base-Backbone interact. energy: -0.308 local terms energy: -82.060274 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -8.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -285.891907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.891907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.891907 (E_RNA) where: Base-Base interactions energy: -183.394 where: short stacking energy: -83.753 Base-Backbone interact. energy: -1.363 local terms energy: -101.135498 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -28.453 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: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -106.208476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.208476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.208476 (E_RNA) where: Base-Base interactions energy: -32.551 where: short stacking energy: -32.416 Base-Backbone interact. energy: -1.336 local terms energy: -72.321583 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -13.668 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: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -107.783476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.783476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.783476 (E_RNA) where: Base-Base interactions energy: -44.278 where: short stacking energy: -37.024 Base-Backbone interact. energy: -0.814 local terms energy: -62.691472 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -11.365 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -389.184617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.184617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.184617 (E_RNA) where: Base-Base interactions energy: -263.393 where: short stacking energy: -118.490 Base-Backbone interact. energy: -0.001 local terms energy: -125.790464 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -17.671 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: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -383.537971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.537971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.537971 (E_RNA) where: Base-Base interactions energy: -260.915 where: short stacking energy: -110.628 Base-Backbone interact. energy: -0.240 local terms energy: -122.383268 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -350.925612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.925612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.925612 (E_RNA) where: Base-Base interactions energy: -240.605 where: short stacking energy: -108.782 Base-Backbone interact. energy: -0.207 local terms energy: -110.113841 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -365.976168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.976168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.976168 (E_RNA) where: Base-Base interactions energy: -247.653 where: short stacking energy: -106.767 Base-Backbone interact. energy: -0.070 local terms energy: -118.252855 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -18.933 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: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -372.707920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.707920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.707920 (E_RNA) where: Base-Base interactions energy: -252.614 where: short stacking energy: -114.016 Base-Backbone interact. energy: -1.007 local terms energy: -119.087180 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -359.285241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.285241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.285241 (E_RNA) where: Base-Base interactions energy: -245.895 where: short stacking energy: -105.869 Base-Backbone interact. energy: -0.069 local terms energy: -113.320583 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -300.365323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.365323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.365323 (E_RNA) where: Base-Base interactions energy: -216.730 where: short stacking energy: -84.067 Base-Backbone interact. energy: -1.034 local terms energy: -82.601585 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -11.562 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -7.757 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -212.011196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.011196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.011196 (E_RNA) where: Base-Base interactions energy: -126.631 where: short stacking energy: -64.141 Base-Backbone interact. energy: -0.956 local terms energy: -84.423949 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -118.087127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.087127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.087127 (E_RNA) where: Base-Base interactions energy: -48.437 where: short stacking energy: -34.993 Base-Backbone interact. energy: 2.623 local terms energy: -72.273205 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -5.761 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -113.140070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.140070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.140070 (E_RNA) where: Base-Base interactions energy: -43.701 where: short stacking energy: -35.495 Base-Backbone interact. energy: -0.241 local terms energy: -69.198356 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -393.887493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.887493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.887493 (E_RNA) where: Base-Base interactions energy: -268.771 where: short stacking energy: -121.452 Base-Backbone interact. energy: -0.590 local terms energy: -124.526990 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -19.348 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: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -351.573081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.573081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.573081 (E_RNA) where: Base-Base interactions energy: -242.868 where: short stacking energy: -99.031 Base-Backbone interact. energy: -0.438 local terms energy: -108.267588 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -379.115652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.115652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.115652 (E_RNA) where: Base-Base interactions energy: -252.328 where: short stacking energy: -115.032 Base-Backbone interact. energy: -0.004 local terms energy: -126.783278 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -21.073 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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -368.397058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.397058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.397058 (E_RNA) where: Base-Base interactions energy: -256.587 where: short stacking energy: -112.957 Base-Backbone interact. energy: -0.045 local terms energy: -111.764831 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -33.946 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: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -358.374435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.374435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.374435 (E_RNA) where: Base-Base interactions energy: -233.177 where: short stacking energy: -104.436 Base-Backbone interact. energy: -1.089 local terms energy: -124.109065 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -31.453 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: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -373.980996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.980996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.980996 (E_RNA) where: Base-Base interactions energy: -264.661 where: short stacking energy: -115.372 Base-Backbone interact. energy: -0.562 local terms energy: -108.758425 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -34.589 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: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -288.295637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.295637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.295637 (E_RNA) where: Base-Base interactions energy: -190.818 where: short stacking energy: -81.145 Base-Backbone interact. energy: -0.148 local terms energy: -97.329261 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -245.514090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.514090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.514090 (E_RNA) where: Base-Base interactions energy: -167.468 where: short stacking energy: -70.156 Base-Backbone interact. energy: -0.486 local terms energy: -77.559819 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -1.230 tors. eta vs tors. theta energy: -10.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -110.171077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.171077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.171077 (E_RNA) where: Base-Base interactions energy: -53.449 where: short stacking energy: -38.293 Base-Backbone interact. energy: -0.301 local terms energy: -56.421279 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -112.371784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.371784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.371784 (E_RNA) where: Base-Base interactions energy: -52.848 where: short stacking energy: -31.757 Base-Backbone interact. energy: -0.072 local terms energy: -59.451882 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: 0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -354.783006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.783006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.783006 (E_RNA) where: Base-Base interactions energy: -240.570 where: short stacking energy: -104.134 Base-Backbone interact. energy: -0.082 local terms energy: -114.131112 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -28.524 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: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -383.972009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.972009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.972009 (E_RNA) where: Base-Base interactions energy: -259.952 where: short stacking energy: -117.583 Base-Backbone interact. energy: -0.764 local terms energy: -123.256082 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -36.401 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: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -373.465355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.465355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.465355 (E_RNA) where: Base-Base interactions energy: -245.475 where: short stacking energy: -106.259 Base-Backbone interact. energy: -0.892 local terms energy: -127.097483 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -16.008 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: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -363.226522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.226522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.226522 (E_RNA) where: Base-Base interactions energy: -240.828 where: short stacking energy: -105.528 Base-Backbone interact. energy: -0.499 local terms energy: -121.899885 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -368.100851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.100851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.100851 (E_RNA) where: Base-Base interactions energy: -262.012 where: short stacking energy: -116.287 Base-Backbone interact. energy: -0.302 local terms energy: -105.787355 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -32.023 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: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -355.847105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.847105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.847105 (E_RNA) where: Base-Base interactions energy: -247.518 where: short stacking energy: -106.533 Base-Backbone interact. energy: -0.108 local terms energy: -108.221411 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -297.151720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.151720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.151720 (E_RNA) where: Base-Base interactions energy: -203.871 where: short stacking energy: -84.395 Base-Backbone interact. energy: -0.949 local terms energy: -92.331686 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -233.460576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.460576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.460576 (E_RNA) where: Base-Base interactions energy: -148.875 where: short stacking energy: -70.939 Base-Backbone interact. energy: -0.662 local terms energy: -83.922987 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -12.080 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: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -114.785766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.785766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.785766 (E_RNA) where: Base-Base interactions energy: -59.608 where: short stacking energy: -37.930 Base-Backbone interact. energy: 1.521 local terms energy: -56.698793 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: 3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -131.070741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.070741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.070741 (E_RNA) where: Base-Base interactions energy: -47.647 where: short stacking energy: -48.247 Base-Backbone interact. energy: -0.179 local terms energy: -83.244580 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -378.738511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.738511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.738511 (E_RNA) where: Base-Base interactions energy: -263.555 where: short stacking energy: -107.491 Base-Backbone interact. energy: -0.115 local terms energy: -115.068505 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -30.798 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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -383.196336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.196336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.196336 (E_RNA) where: Base-Base interactions energy: -266.099 where: short stacking energy: -122.985 Base-Backbone interact. energy: -0.415 local terms energy: -116.682717 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -379.155994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.155994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.155994 (E_RNA) where: Base-Base interactions energy: -258.197 where: short stacking energy: -114.760 Base-Backbone interact. energy: -0.348 local terms energy: -120.611516 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -31.014 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: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -380.470068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.470068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.470068 (E_RNA) where: Base-Base interactions energy: -253.664 where: short stacking energy: -111.698 Base-Backbone interact. energy: -0.708 local terms energy: -126.097333 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -353.028211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.028211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.028211 (E_RNA) where: Base-Base interactions energy: -245.907 where: short stacking energy: -108.974 Base-Backbone interact. energy: -0.001 local terms energy: -107.120611 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -13.457 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: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -350.911913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.911913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.911913 (E_RNA) where: Base-Base interactions energy: -232.413 where: short stacking energy: -108.723 Base-Backbone interact. energy: -0.008 local terms energy: -118.491012 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -33.615 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: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -309.590961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.590961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.590961 (E_RNA) where: Base-Base interactions energy: -207.328 where: short stacking energy: -83.736 Base-Backbone interact. energy: -0.276 local terms energy: -101.986920 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -213.440230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.440230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.440230 (E_RNA) where: Base-Base interactions energy: -124.205 where: short stacking energy: -60.075 Base-Backbone interact. energy: -0.216 local terms energy: -89.018824 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -120.950310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.950310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.950310 (E_RNA) where: Base-Base interactions energy: -52.934 where: short stacking energy: -33.707 Base-Backbone interact. energy: -0.479 local terms energy: -67.537367 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -105.042978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.042978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.042978 (E_RNA) where: Base-Base interactions energy: -38.234 where: short stacking energy: -38.234 Base-Backbone interact. energy: -0.040 local terms energy: -66.769234 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -386.935488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.935488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.935488 (E_RNA) where: Base-Base interactions energy: -258.787 where: short stacking energy: -113.091 Base-Backbone interact. energy: -0.678 local terms energy: -127.471050 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -38.532 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: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -371.965936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.965936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.965936 (E_RNA) where: Base-Base interactions energy: -257.372 where: short stacking energy: -107.602 Base-Backbone interact. energy: -0.188 local terms energy: -114.405636 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -27.072 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: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -382.795924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.795924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.795924 (E_RNA) where: Base-Base interactions energy: -263.286 where: short stacking energy: -123.191 Base-Backbone interact. energy: -0.083 local terms energy: -119.426889 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -37.297 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: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -382.426853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.426853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.426853 (E_RNA) where: Base-Base interactions energy: -263.212 where: short stacking energy: -118.290 Base-Backbone interact. energy: -0.001 local terms energy: -119.213973 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -360.070114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.070114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.070114 (E_RNA) where: Base-Base interactions energy: -249.904 where: short stacking energy: -114.284 Base-Backbone interact. energy: 0.842 local terms energy: -111.008170 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -17.187 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: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -354.292974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.292974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.292974 (E_RNA) where: Base-Base interactions energy: -239.247 where: short stacking energy: -108.000 Base-Backbone interact. energy: -0.330 local terms energy: -114.715916 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -33.055 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: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -308.571430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.571430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.571430 (E_RNA) where: Base-Base interactions energy: -227.086 where: short stacking energy: -86.022 Base-Backbone interact. energy: -0.203 local terms energy: -81.282148 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -230.022490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.022490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.022490 (E_RNA) where: Base-Base interactions energy: -153.049 where: short stacking energy: -77.470 Base-Backbone interact. energy: -0.371 local terms energy: -76.602567 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -118.936806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.936806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.936806 (E_RNA) where: Base-Base interactions energy: -46.225 where: short stacking energy: -41.396 Base-Backbone interact. energy: -0.144 local terms energy: -72.568418 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -3.885 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: 436 Temperature: 1.350000 Total energy: -106.712451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.712451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.712451 (E_RNA) where: Base-Base interactions energy: -27.357 where: short stacking energy: -27.357 Base-Backbone interact. energy: -0.187 local terms energy: -79.168578 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -382.958634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.958634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.958634 (E_RNA) where: Base-Base interactions energy: -265.038 where: short stacking energy: -120.523 Base-Backbone interact. energy: -0.017 local terms energy: -117.903892 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -397.577886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.577886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.577886 (E_RNA) where: Base-Base interactions energy: -263.395 where: short stacking energy: -118.873 Base-Backbone interact. energy: -0.005 local terms energy: -134.177654 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -369.101997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.101997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.101997 (E_RNA) where: Base-Base interactions energy: -258.137 where: short stacking energy: -98.824 Base-Backbone interact. energy: -0.042 local terms energy: -110.923058 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -359.275118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.275118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.275118 (E_RNA) where: Base-Base interactions energy: -244.799 where: short stacking energy: -105.229 Base-Backbone interact. energy: -0.451 local terms energy: -114.024919 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -32.077 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -370.544756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.544756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.544756 (E_RNA) where: Base-Base interactions energy: -254.510 where: short stacking energy: -108.514 Base-Backbone interact. energy: -0.848 local terms energy: -115.186516 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -32.444 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: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -344.983712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.983712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.983712 (E_RNA) where: Base-Base interactions energy: -228.671 where: short stacking energy: -98.983 Base-Backbone interact. energy: -0.635 local terms energy: -115.677100 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -308.012055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.012055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.012055 (E_RNA) where: Base-Base interactions energy: -202.758 where: short stacking energy: -81.833 Base-Backbone interact. energy: -0.626 local terms energy: -104.627161 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -238.090472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.090472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.090472 (E_RNA) where: Base-Base interactions energy: -142.817 where: short stacking energy: -65.752 Base-Backbone interact. energy: 0.707 local terms energy: -95.980099 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -18.862 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: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -127.279749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.279749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.279749 (E_RNA) where: Base-Base interactions energy: -42.692 where: short stacking energy: -39.523 Base-Backbone interact. energy: -0.896 local terms energy: -83.691812 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -12.420 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: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -109.771951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.771951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.771951 (E_RNA) where: Base-Base interactions energy: -38.918 where: short stacking energy: -37.765 Base-Backbone interact. energy: -0.497 local terms energy: -70.357416 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -393.130198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.130198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.130198 (E_RNA) where: Base-Base interactions energy: -266.164 where: short stacking energy: -120.264 Base-Backbone interact. energy: -0.007 local terms energy: -126.958847 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -393.779418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.779418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.779418 (E_RNA) where: Base-Base interactions energy: -272.621 where: short stacking energy: -114.985 Base-Backbone interact. energy: -0.565 local terms energy: -120.592985 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -370.537937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.537937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.537937 (E_RNA) where: Base-Base interactions energy: -250.311 where: short stacking energy: -114.228 Base-Backbone interact. energy: 0.012 local terms energy: -120.239488 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -341.633451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.633451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.633451 (E_RNA) where: Base-Base interactions energy: -231.285 where: short stacking energy: -100.985 Base-Backbone interact. energy: -0.153 local terms energy: -110.195063 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -30.492 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: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -363.597030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.597030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.597030 (E_RNA) where: Base-Base interactions energy: -252.119 where: short stacking energy: -110.388 Base-Backbone interact. energy: -0.018 local terms energy: -111.460046 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -33.626 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: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -360.254836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.254836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.254836 (E_RNA) where: Base-Base interactions energy: -245.944 where: short stacking energy: -111.500 Base-Backbone interact. energy: -0.005 local terms energy: -114.305445 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -234.284836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.284836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.284836 (E_RNA) where: Base-Base interactions energy: -137.770 where: short stacking energy: -61.735 Base-Backbone interact. energy: -0.499 local terms energy: -96.015611 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -12.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -293.912071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.912071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.912071 (E_RNA) where: Base-Base interactions energy: -198.037 where: short stacking energy: -75.234 Base-Backbone interact. energy: -0.086 local terms energy: -95.788472 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -19.504 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: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -107.672311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.672311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.672311 (E_RNA) where: Base-Base interactions energy: -36.227 where: short stacking energy: -22.757 Base-Backbone interact. energy: 0.461 local terms energy: -71.906886 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: 4.016 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: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -104.639904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.639904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.639904 (E_RNA) where: Base-Base interactions energy: -39.059 where: short stacking energy: -37.227 Base-Backbone interact. energy: 0.109 local terms energy: -65.689748 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -399.746209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.746209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.746209 (E_RNA) where: Base-Base interactions energy: -267.412 where: short stacking energy: -125.992 Base-Backbone interact. energy: -0.326 local terms energy: -132.008350 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -38.405 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: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -385.930549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.930549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.930549 (E_RNA) where: Base-Base interactions energy: -262.540 where: short stacking energy: -120.481 Base-Backbone interact. energy: -0.388 local terms energy: -123.002700 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -378.500601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.500601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.500601 (E_RNA) where: Base-Base interactions energy: -257.660 where: short stacking energy: -112.042 Base-Backbone interact. energy: 0.334 local terms energy: -121.174191 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -355.182310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.182310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.182310 (E_RNA) where: Base-Base interactions energy: -247.901 where: short stacking energy: -106.558 Base-Backbone interact. energy: -0.009 local terms energy: -107.272233 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -32.577 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: 439 Temperature: 1.100000 Total energy: -323.832779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.832779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.832779 (E_RNA) where: Base-Base interactions energy: -221.453 where: short stacking energy: -86.176 Base-Backbone interact. energy: -0.131 local terms energy: -102.249008 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -308.155579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.155579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.155579 (E_RNA) where: Base-Base interactions energy: -202.401 where: short stacking energy: -87.298 Base-Backbone interact. energy: -0.729 local terms energy: -105.025151 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -253.042088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.042088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.042088 (E_RNA) where: Base-Base interactions energy: -163.905 where: short stacking energy: -74.232 Base-Backbone interact. energy: -0.076 local terms energy: -89.061379 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -289.142457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.142457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.142457 (E_RNA) where: Base-Base interactions energy: -190.879 where: short stacking energy: -74.403 Base-Backbone interact. energy: -0.017 local terms energy: -98.246181 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -22.327 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: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -112.000547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.000547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.000547 (E_RNA) where: Base-Base interactions energy: -34.412 where: short stacking energy: -23.743 Base-Backbone interact. energy: -0.535 local terms energy: -77.053978 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: 3.696 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: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -107.001136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.001136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.001136 (E_RNA) where: Base-Base interactions energy: -36.559 where: short stacking energy: -27.126 Base-Backbone interact. energy: 0.261 local terms energy: -70.703513 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: 2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -400.362180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.362180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.362180 (E_RNA) where: Base-Base interactions energy: -271.585 where: short stacking energy: -120.609 Base-Backbone interact. energy: -0.003 local terms energy: -128.774649 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.540 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: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -388.366691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.366691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.366691 (E_RNA) where: Base-Base interactions energy: -259.992 where: short stacking energy: -123.404 Base-Backbone interact. energy: -0.015 local terms energy: -128.359230 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -369.365331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.365331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.365331 (E_RNA) where: Base-Base interactions energy: -251.622 where: short stacking energy: -109.318 Base-Backbone interact. energy: -0.108 local terms energy: -117.635098 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -15.130 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: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -380.392270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.392270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.392270 (E_RNA) where: Base-Base interactions energy: -255.449 where: short stacking energy: -115.695 Base-Backbone interact. energy: -0.954 local terms energy: -123.988950 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -18.995 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: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -317.312667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.312667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.312667 (E_RNA) where: Base-Base interactions energy: -214.854 where: short stacking energy: -101.720 Base-Backbone interact. energy: 0.195 local terms energy: -102.654498 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -316.687688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.687688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.687688 (E_RNA) where: Base-Base interactions energy: -208.485 where: short stacking energy: -89.731 Base-Backbone interact. energy: -0.268 local terms energy: -107.935226 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -26.140 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -327.012524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.012524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.012524 (E_RNA) where: Base-Base interactions energy: -222.536 where: short stacking energy: -94.829 Base-Backbone interact. energy: -1.216 local terms energy: -103.260642 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -29.278 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: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -204.221294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.221294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.221294 (E_RNA) where: Base-Base interactions energy: -117.100 where: short stacking energy: -62.309 Base-Backbone interact. energy: -0.121 local terms energy: -87.000058 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -123.602559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.602559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.602559 (E_RNA) where: Base-Base interactions energy: -39.392 where: short stacking energy: -39.392 Base-Backbone interact. energy: -0.051 local terms energy: -84.159230 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -103.374105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.374105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.374105 (E_RNA) where: Base-Base interactions energy: -43.218 where: short stacking energy: -26.738 Base-Backbone interact. energy: 0.672 local terms energy: -60.828200 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: 6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -395.048463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.048463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.048463 (E_RNA) where: Base-Base interactions energy: -265.934 where: short stacking energy: -118.415 Base-Backbone interact. energy: -1.823 local terms energy: -127.291863 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -378.445370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.445370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.445370 (E_RNA) where: Base-Base interactions energy: -254.765 where: short stacking energy: -108.491 Base-Backbone interact. energy: -0.413 local terms energy: -123.267947 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -381.941397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.941397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.941397 (E_RNA) where: Base-Base interactions energy: -251.631 where: short stacking energy: -113.938 Base-Backbone interact. energy: -0.958 local terms energy: -129.352319 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -368.567339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.567339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.567339 (E_RNA) where: Base-Base interactions energy: -249.139 where: short stacking energy: -117.119 Base-Backbone interact. energy: -0.002 local terms energy: -119.427006 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -317.265971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.265971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.265971 (E_RNA) where: Base-Base interactions energy: -212.826 where: short stacking energy: -96.471 Base-Backbone interact. energy: -0.233 local terms energy: -104.207675 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -25.741 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: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -321.360194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.360194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.360194 (E_RNA) where: Base-Base interactions energy: -225.818 where: short stacking energy: -77.995 Base-Backbone interact. energy: -0.126 local terms energy: -95.416336 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -312.185788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.185788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.185788 (E_RNA) where: Base-Base interactions energy: -197.178 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.211 local terms energy: -114.796692 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -180.090868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.090868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.090868 (E_RNA) where: Base-Base interactions energy: -94.183 where: short stacking energy: -57.384 Base-Backbone interact. energy: -0.065 local terms energy: -85.842161 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -11.475 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: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -111.908476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.908476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.908476 (E_RNA) where: Base-Base interactions energy: -37.886 where: short stacking energy: -31.439 Base-Backbone interact. energy: -0.571 local terms energy: -73.451771 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -7.267 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: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -115.638769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.638769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.638769 (E_RNA) where: Base-Base interactions energy: -56.037 where: short stacking energy: -36.856 Base-Backbone interact. energy: -0.459 local terms energy: -59.141848 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -3.741 tors. eta vs tors. theta energy: 0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -397.696143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.696143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.696143 (E_RNA) where: Base-Base interactions energy: -270.941 where: short stacking energy: -127.379 Base-Backbone interact. energy: -0.577 local terms energy: -126.178068 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -19.833 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: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -386.564526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.564526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.564526 (E_RNA) where: Base-Base interactions energy: -262.365 where: short stacking energy: -120.698 Base-Backbone interact. energy: -0.002 local terms energy: -124.198458 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -371.085083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.085083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.085083 (E_RNA) where: Base-Base interactions energy: -251.787 where: short stacking energy: -111.996 Base-Backbone interact. energy: -0.021 local terms energy: -119.277746 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -362.661288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.661288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.661288 (E_RNA) where: Base-Base interactions energy: -257.254 where: short stacking energy: -110.626 Base-Backbone interact. energy: -0.305 local terms energy: -105.102186 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -317.934426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.934426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.934426 (E_RNA) where: Base-Base interactions energy: -218.118 where: short stacking energy: -84.045 Base-Backbone interact. energy: -0.164 local terms energy: -99.651948 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -312.061123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.061123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.061123 (E_RNA) where: Base-Base interactions energy: -209.857 where: short stacking energy: -91.637 Base-Backbone interact. energy: -0.268 local terms energy: -101.936030 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -22.068 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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -304.729630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.729630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.729630 (E_RNA) where: Base-Base interactions energy: -201.649 where: short stacking energy: -89.276 Base-Backbone interact. energy: -0.525 local terms energy: -102.555946 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -13.309 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: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -160.553861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.553861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.553861 (E_RNA) where: Base-Base interactions energy: -96.268 where: short stacking energy: -57.491 Base-Backbone interact. energy: -0.373 local terms energy: -63.913028 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -0.285 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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -115.262968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.262968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.262968 (E_RNA) where: Base-Base interactions energy: -40.335 where: short stacking energy: -38.289 Base-Backbone interact. energy: -0.984 local terms energy: -73.943833 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -125.710679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.710679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.710679 (E_RNA) where: Base-Base interactions energy: -54.470 where: short stacking energy: -28.814 Base-Backbone interact. energy: 0.895 local terms energy: -72.135251 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: 5.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -391.207249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.207249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.207249 (E_RNA) where: Base-Base interactions energy: -264.458 where: short stacking energy: -120.036 Base-Backbone interact. energy: -0.043 local terms energy: -126.705503 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -380.017579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.017579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.017579 (E_RNA) where: Base-Base interactions energy: -259.990 where: short stacking energy: -116.746 Base-Backbone interact. energy: -0.680 local terms energy: -119.346860 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -380.298263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.298263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.298263 (E_RNA) where: Base-Base interactions energy: -254.440 where: short stacking energy: -112.568 Base-Backbone interact. energy: -0.559 local terms energy: -125.300043 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -35.848 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: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -368.237762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.237762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.237762 (E_RNA) where: Base-Base interactions energy: -253.931 where: short stacking energy: -112.098 Base-Backbone interact. energy: -1.319 local terms energy: -112.987732 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -349.763969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.763969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.763969 (E_RNA) where: Base-Base interactions energy: -240.907 where: short stacking energy: -107.852 Base-Backbone interact. energy: 1.013 local terms energy: -109.869285 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -323.215190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.215190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.215190 (E_RNA) where: Base-Base interactions energy: -218.272 where: short stacking energy: -87.365 Base-Backbone interact. energy: -0.229 local terms energy: -104.714443 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -308.839899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.839899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.839899 (E_RNA) where: Base-Base interactions energy: -211.297 where: short stacking energy: -97.741 Base-Backbone interact. energy: -0.166 local terms energy: -97.376525 where: bonds (distance) C4'-P energy: -6.212 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -180.076192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.076192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.076192 (E_RNA) where: Base-Base interactions energy: -98.272 where: short stacking energy: -51.768 Base-Backbone interact. energy: -1.342 local terms energy: -80.461947 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -11.071 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: 443 Temperature: 1.300000 Total energy: -116.192702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.192702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.192702 (E_RNA) where: Base-Base interactions energy: -54.535 where: short stacking energy: -54.535 Base-Backbone interact. energy: -0.826 local terms energy: -60.832442 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -109.098469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.098469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.098469 (E_RNA) where: Base-Base interactions energy: -31.118 where: short stacking energy: -28.207 Base-Backbone interact. energy: -0.243 local terms energy: -77.738325 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -10.692 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: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -393.497575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.497575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.497575 (E_RNA) where: Base-Base interactions energy: -272.529 where: short stacking energy: -118.203 Base-Backbone interact. energy: 0.751 local terms energy: -121.720144 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -17.023 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: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -384.311591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.311591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.311591 (E_RNA) where: Base-Base interactions energy: -264.224 where: short stacking energy: -111.487 Base-Backbone interact. energy: -0.031 local terms energy: -120.056479 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -376.850137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.850137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.850137 (E_RNA) where: Base-Base interactions energy: -256.118 where: short stacking energy: -115.425 Base-Backbone interact. energy: -1.186 local terms energy: -119.545766 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -34.396 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: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -377.145010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.145010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.145010 (E_RNA) where: Base-Base interactions energy: -262.171 where: short stacking energy: -122.121 Base-Backbone interact. energy: 1.224 local terms energy: -116.197597 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -34.451 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: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -347.151195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.151195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.151195 (E_RNA) where: Base-Base interactions energy: -237.351 where: short stacking energy: -99.905 Base-Backbone interact. energy: -0.566 local terms energy: -109.234581 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -35.123 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: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -328.006352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.006352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.006352 (E_RNA) where: Base-Base interactions energy: -212.965 where: short stacking energy: -85.860 Base-Backbone interact. energy: -0.481 local terms energy: -114.560006 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -313.619350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.619350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.619350 (E_RNA) where: Base-Base interactions energy: -208.570 where: short stacking energy: -87.723 Base-Backbone interact. energy: -0.285 local terms energy: -104.763665 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -20.887 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: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -178.298186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.298186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.298186 (E_RNA) where: Base-Base interactions energy: -102.629 where: short stacking energy: -41.255 Base-Backbone interact. energy: 0.974 local terms energy: -76.642801 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -8.649 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: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -148.718369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.718369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.718369 (E_RNA) where: Base-Base interactions energy: -68.764 where: short stacking energy: -45.631 Base-Backbone interact. energy: -0.307 local terms energy: -79.647092 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -103.901957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.901957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.901957 (E_RNA) where: Base-Base interactions energy: -39.508 where: short stacking energy: -33.423 Base-Backbone interact. energy: -0.417 local terms energy: -63.976870 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -398.023835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.023835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.023835 (E_RNA) where: Base-Base interactions energy: -280.330 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.242 local terms energy: -117.452448 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -378.893048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.893048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.893048 (E_RNA) where: Base-Base interactions energy: -253.913 where: short stacking energy: -113.741 Base-Backbone interact. energy: -0.825 local terms energy: -124.155322 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -18.431 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: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -380.736523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.736523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.736523 (E_RNA) where: Base-Base interactions energy: -252.034 where: short stacking energy: -119.122 Base-Backbone interact. energy: -0.632 local terms energy: -128.070589 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -367.850305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.850305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.850305 (E_RNA) where: Base-Base interactions energy: -249.028 where: short stacking energy: -111.775 Base-Backbone interact. energy: -0.012 local terms energy: -118.810616 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -369.321127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.321127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.321127 (E_RNA) where: Base-Base interactions energy: -248.503 where: short stacking energy: -115.471 Base-Backbone interact. energy: -0.081 local terms energy: -120.736919 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -35.475 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: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -325.817001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.817001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.817001 (E_RNA) where: Base-Base interactions energy: -225.817 where: short stacking energy: -101.544 Base-Backbone interact. energy: -0.002 local terms energy: -99.997713 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -304.186226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.186226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.186226 (E_RNA) where: Base-Base interactions energy: -200.450 where: short stacking energy: -88.263 Base-Backbone interact. energy: -0.101 local terms energy: -103.635018 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -26.894 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -187.655653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.655653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.655653 (E_RNA) where: Base-Base interactions energy: -102.444 where: short stacking energy: -52.302 Base-Backbone interact. energy: 0.739 local terms energy: -85.950398 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -110.659981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.659981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.659981 (E_RNA) where: Base-Base interactions energy: -36.874 where: short stacking energy: -32.036 Base-Backbone interact. energy: 0.049 local terms energy: -73.835117 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -109.710927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.710927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.710927 (E_RNA) where: Base-Base interactions energy: -30.385 where: short stacking energy: -26.595 Base-Backbone interact. energy: -0.833 local terms energy: -78.493055 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -382.446701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.446701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.446701 (E_RNA) where: Base-Base interactions energy: -255.836 where: short stacking energy: -118.317 Base-Backbone interact. energy: -0.070 local terms energy: -126.540802 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -36.438 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -387.124931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.124931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.124931 (E_RNA) where: Base-Base interactions energy: -265.793 where: short stacking energy: -123.557 Base-Backbone interact. energy: 0.093 local terms energy: -121.424162 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -18.400 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: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -383.848033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.848033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.848033 (E_RNA) where: Base-Base interactions energy: -261.754 where: short stacking energy: -117.491 Base-Backbone interact. energy: -1.462 local terms energy: -120.631434 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -367.884499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.884499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.884499 (E_RNA) where: Base-Base interactions energy: -252.510 where: short stacking energy: -113.022 Base-Backbone interact. energy: -0.025 local terms energy: -115.348883 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -30.872 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: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -367.194421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.194421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.194421 (E_RNA) where: Base-Base interactions energy: -250.198 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.011 local terms energy: -116.985438 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -315.130540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.130540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.130540 (E_RNA) where: Base-Base interactions energy: -212.572 where: short stacking energy: -83.325 Base-Backbone interact. energy: -0.263 local terms energy: -102.295210 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -312.309817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.309817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.309817 (E_RNA) where: Base-Base interactions energy: -219.119 where: short stacking energy: -88.823 Base-Backbone interact. energy: 0.073 local terms energy: -93.264451 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -229.220757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.220757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.220757 (E_RNA) where: Base-Base interactions energy: -157.129 where: short stacking energy: -64.453 Base-Backbone interact. energy: 2.732 local terms energy: -74.823745 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -13.704 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -117.268076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.268076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.268076 (E_RNA) where: Base-Base interactions energy: -51.592 where: short stacking energy: -39.109 Base-Backbone interact. energy: 0.985 local terms energy: -66.661110 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -4.656 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: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -116.488321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.488321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.488321 (E_RNA) where: Base-Base interactions energy: -70.590 where: short stacking energy: -26.469 Base-Backbone interact. energy: -0.541 local terms energy: -45.357195 where: bonds (distance) C4'-P energy: -9.746 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -389.656330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.656330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.656330 (E_RNA) where: Base-Base interactions energy: -265.580 where: short stacking energy: -114.573 Base-Backbone interact. energy: -0.064 local terms energy: -124.012483 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -36.131 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -397.695311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.695311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.695311 (E_RNA) where: Base-Base interactions energy: -267.261 where: short stacking energy: -120.626 Base-Backbone interact. energy: -0.001 local terms energy: -130.433998 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -378.754780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.754780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.754780 (E_RNA) where: Base-Base interactions energy: -259.950 where: short stacking energy: -115.558 Base-Backbone interact. energy: -0.472 local terms energy: -118.332862 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -21.575 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: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -379.600117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.600117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.600117 (E_RNA) where: Base-Base interactions energy: -260.829 where: short stacking energy: -115.417 Base-Backbone interact. energy: 0.127 local terms energy: -118.898339 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -36.960 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: 447 Temperature: 1.100000 Total energy: -358.726368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.726368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.726368 (E_RNA) where: Base-Base interactions energy: -241.708 where: short stacking energy: -105.971 Base-Backbone interact. energy: -0.670 local terms energy: -116.347648 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -338.346643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.346643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.346643 (E_RNA) where: Base-Base interactions energy: -239.602 where: short stacking energy: -91.038 Base-Backbone interact. energy: -0.240 local terms energy: -98.504556 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -325.687629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.687629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.687629 (E_RNA) where: Base-Base interactions energy: -212.472 where: short stacking energy: -87.091 Base-Backbone interact. energy: -0.062 local terms energy: -113.153034 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -228.842406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.842406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.842406 (E_RNA) where: Base-Base interactions energy: -143.767 where: short stacking energy: -69.725 Base-Backbone interact. energy: -0.316 local terms energy: -84.759121 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -125.843671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.843671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.843671 (E_RNA) where: Base-Base interactions energy: -52.011 where: short stacking energy: -46.912 Base-Backbone interact. energy: -0.972 local terms energy: -72.860726 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -116.765115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.765115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.765115 (E_RNA) where: Base-Base interactions energy: -55.726 where: short stacking energy: -53.258 Base-Backbone interact. energy: -0.207 local terms energy: -60.831745 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -5.979 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: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -396.371444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.371444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.371444 (E_RNA) where: Base-Base interactions energy: -272.657 where: short stacking energy: -121.194 Base-Backbone interact. energy: -0.004 local terms energy: -123.710294 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -387.921596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.921596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.921596 (E_RNA) where: Base-Base interactions energy: -262.416 where: short stacking energy: -122.598 Base-Backbone interact. energy: -0.333 local terms energy: -125.172612 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -18.583 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: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -378.430903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.430903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.430903 (E_RNA) where: Base-Base interactions energy: -254.948 where: short stacking energy: -114.960 Base-Backbone interact. energy: -0.004 local terms energy: -123.479256 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -365.420140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.420140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.420140 (E_RNA) where: Base-Base interactions energy: -253.272 where: short stacking energy: -114.495 Base-Backbone interact. energy: -0.006 local terms energy: -112.141992 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -17.687 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: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -357.442223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.442223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.442223 (E_RNA) where: Base-Base interactions energy: -245.898 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.033 local terms energy: -111.511654 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -336.430656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.430656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.430656 (E_RNA) where: Base-Base interactions energy: -231.945 where: short stacking energy: -89.865 Base-Backbone interact. energy: -0.094 local terms energy: -104.391475 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -26.191 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: 448 Temperature: 1.200000 Total energy: -311.181321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.181321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.181321 (E_RNA) where: Base-Base interactions energy: -207.790 where: short stacking energy: -83.346 Base-Backbone interact. energy: 0.376 local terms energy: -103.767360 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -279.490514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.490514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.490514 (E_RNA) where: Base-Base interactions energy: -190.116 where: short stacking energy: -85.741 Base-Backbone interact. energy: -0.470 local terms energy: -88.905225 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -11.843 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -106.418858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.418858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.418858 (E_RNA) where: Base-Base interactions energy: -38.152 where: short stacking energy: -22.207 Base-Backbone interact. energy: 2.166 local terms energy: -70.432261 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: 3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -117.011408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.011408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.011408 (E_RNA) where: Base-Base interactions energy: -45.689 where: short stacking energy: -42.256 Base-Backbone interact. energy: 1.337 local terms energy: -72.658893 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -5.878 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: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -391.746005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.746005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.746005 (E_RNA) where: Base-Base interactions energy: -268.590 where: short stacking energy: -111.016 Base-Backbone interact. energy: -0.215 local terms energy: -122.940510 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -17.789 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: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -380.178851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.178851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.178851 (E_RNA) where: Base-Base interactions energy: -261.000 where: short stacking energy: -117.439 Base-Backbone interact. energy: -0.136 local terms energy: -119.043309 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -377.982064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.982064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.982064 (E_RNA) where: Base-Base interactions energy: -257.288 where: short stacking energy: -112.719 Base-Backbone interact. energy: -0.007 local terms energy: -120.687065 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -365.575530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.575530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.575530 (E_RNA) where: Base-Base interactions energy: -241.255 where: short stacking energy: -103.116 Base-Backbone interact. energy: -0.464 local terms energy: -123.856047 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -18.295 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: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -366.576867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.576867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.576867 (E_RNA) where: Base-Base interactions energy: -252.683 where: short stacking energy: -113.658 Base-Backbone interact. energy: -0.292 local terms energy: -113.601732 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -36.971 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: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -329.788442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.788442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.788442 (E_RNA) where: Base-Base interactions energy: -229.530 where: short stacking energy: -92.546 Base-Backbone interact. energy: -0.113 local terms energy: -100.145537 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -24.941 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: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -316.264396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.264396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.264396 (E_RNA) where: Base-Base interactions energy: -216.081 where: short stacking energy: -89.980 Base-Backbone interact. energy: -0.160 local terms energy: -100.023374 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -288.889398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.889398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.889398 (E_RNA) where: Base-Base interactions energy: -193.271 where: short stacking energy: -80.126 Base-Backbone interact. energy: -0.723 local terms energy: -94.895988 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -118.453173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.453173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.453173 (E_RNA) where: Base-Base interactions energy: -51.879 where: short stacking energy: -51.363 Base-Backbone interact. energy: 1.759 local terms energy: -68.333706 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -2.588 tors. eta vs tors. theta energy: -6.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -105.651282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.651282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.651282 (E_RNA) where: Base-Base interactions energy: -43.324 where: short stacking energy: -43.824 Base-Backbone interact. energy: -0.110 local terms energy: -62.217618 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -12.305 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: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -397.991810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.991810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.991810 (E_RNA) where: Base-Base interactions energy: -267.602 where: short stacking energy: -122.344 Base-Backbone interact. energy: -0.007 local terms energy: -130.382828 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -20.615 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: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -377.665869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.665869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.665869 (E_RNA) where: Base-Base interactions energy: -253.284 where: short stacking energy: -117.807 Base-Backbone interact. energy: -1.646 local terms energy: -122.736037 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -380.969706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.969706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.969706 (E_RNA) where: Base-Base interactions energy: -257.568 where: short stacking energy: -119.583 Base-Backbone interact. energy: -0.001 local terms energy: -123.401112 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -18.480 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: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -358.727161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.727161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.727161 (E_RNA) where: Base-Base interactions energy: -242.538 where: short stacking energy: -105.611 Base-Backbone interact. energy: -0.245 local terms energy: -115.944002 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -364.476316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.476316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.476316 (E_RNA) where: Base-Base interactions energy: -248.342 where: short stacking energy: -110.063 Base-Backbone interact. energy: -0.462 local terms energy: -115.672613 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -315.163736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.163736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.163736 (E_RNA) where: Base-Base interactions energy: -214.760 where: short stacking energy: -82.557 Base-Backbone interact. energy: -0.498 local terms energy: -99.905814 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -302.244345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.244345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.244345 (E_RNA) where: Base-Base interactions energy: -200.923 where: short stacking energy: -81.856 Base-Backbone interact. energy: -0.409 local terms energy: -100.911856 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -305.997172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.997172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.997172 (E_RNA) where: Base-Base interactions energy: -210.223 where: short stacking energy: -86.379 Base-Backbone interact. energy: 0.152 local terms energy: -95.926195 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -27.608 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: 450 Temperature: 1.300000 Total energy: -112.027739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.027739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.027739 (E_RNA) where: Base-Base interactions energy: -40.366 where: short stacking energy: -31.502 Base-Backbone interact. energy: -0.291 local terms energy: -71.370677 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -108.903913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.903913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.903913 (E_RNA) where: Base-Base interactions energy: -36.243 where: short stacking energy: -35.080 Base-Backbone interact. energy: -0.142 local terms energy: -72.518625 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -394.274859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.274859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.274859 (E_RNA) where: Base-Base interactions energy: -264.714 where: short stacking energy: -125.239 Base-Backbone interact. energy: -0.392 local terms energy: -129.168963 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -392.040233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.040233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.040233 (E_RNA) where: Base-Base interactions energy: -267.707 where: short stacking energy: -118.445 Base-Backbone interact. energy: -1.786 local terms energy: -122.547392 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -390.284802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.284802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.284802 (E_RNA) where: Base-Base interactions energy: -263.985 where: short stacking energy: -124.208 Base-Backbone interact. energy: -0.022 local terms energy: -126.278764 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -373.794223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.794223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.794223 (E_RNA) where: Base-Base interactions energy: -257.323 where: short stacking energy: -123.376 Base-Backbone interact. energy: -0.009 local terms energy: -116.461896 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -360.358331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.358331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.358331 (E_RNA) where: Base-Base interactions energy: -250.954 where: short stacking energy: -112.952 Base-Backbone interact. energy: -0.011 local terms energy: -109.393059 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -10.030 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -317.872578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.872578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.872578 (E_RNA) where: Base-Base interactions energy: -225.619 where: short stacking energy: -85.756 Base-Backbone interact. energy: -0.285 local terms energy: -91.969455 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -14.293 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: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -313.471245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.471245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.471245 (E_RNA) where: Base-Base interactions energy: -213.004 where: short stacking energy: -93.338 Base-Backbone interact. energy: -0.265 local terms energy: -100.202620 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -25.995 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: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -311.279222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.279222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.279222 (E_RNA) where: Base-Base interactions energy: -209.434 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.649 local terms energy: -101.195485 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -13.676 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: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -109.809881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.809881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.809881 (E_RNA) where: Base-Base interactions energy: -36.736 where: short stacking energy: -36.736 Base-Backbone interact. energy: -0.179 local terms energy: -72.893993 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -115.681652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.681652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.681652 (E_RNA) where: Base-Base interactions energy: -40.858 where: short stacking energy: -40.573 Base-Backbone interact. energy: -0.400 local terms energy: -74.424075 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -389.252419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.252419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.252419 (E_RNA) where: Base-Base interactions energy: -264.210 where: short stacking energy: -125.044 Base-Backbone interact. energy: -0.404 local terms energy: -124.638219 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -16.299 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: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -393.097285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.097285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.097285 (E_RNA) where: Base-Base interactions energy: -266.233 where: short stacking energy: -121.777 Base-Backbone interact. energy: -0.751 local terms energy: -126.113440 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -20.272 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: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -383.879101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.879101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.879101 (E_RNA) where: Base-Base interactions energy: -257.426 where: short stacking energy: -114.479 Base-Backbone interact. energy: -0.110 local terms energy: -126.342114 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -372.315342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.315342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.315342 (E_RNA) where: Base-Base interactions energy: -247.830 where: short stacking energy: -109.503 Base-Backbone interact. energy: -0.196 local terms energy: -124.290262 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -364.202683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.202683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.202683 (E_RNA) where: Base-Base interactions energy: -241.607 where: short stacking energy: -106.070 Base-Backbone interact. energy: -0.058 local terms energy: -122.538319 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -312.822164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.822164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.822164 (E_RNA) where: Base-Base interactions energy: -221.060 where: short stacking energy: -84.927 Base-Backbone interact. energy: -0.185 local terms energy: -91.576619 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -296.101821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.101821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.101821 (E_RNA) where: Base-Base interactions energy: -201.496 where: short stacking energy: -97.821 Base-Backbone interact. energy: -0.025 local terms energy: -94.581399 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -308.106490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.106490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.106490 (E_RNA) where: Base-Base interactions energy: -213.582 where: short stacking energy: -89.429 Base-Backbone interact. energy: 0.708 local terms energy: -95.233250 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -22.241 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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -114.281267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.281267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.281267 (E_RNA) where: Base-Base interactions energy: -42.097 where: short stacking energy: -39.179 Base-Backbone interact. energy: -0.661 local terms energy: -71.523507 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -107.140751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.140751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.140751 (E_RNA) where: Base-Base interactions energy: -34.407 where: short stacking energy: -22.452 Base-Backbone interact. energy: -0.632 local terms energy: -72.101217 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -391.650886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.650886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.650886 (E_RNA) where: Base-Base interactions energy: -263.330 where: short stacking energy: -113.414 Base-Backbone interact. energy: -0.196 local terms energy: -128.124708 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -387.795546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.795546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.795546 (E_RNA) where: Base-Base interactions energy: -264.654 where: short stacking energy: -120.731 Base-Backbone interact. energy: -0.006 local terms energy: -123.135550 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -36.940 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: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -377.605520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.605520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.605520 (E_RNA) where: Base-Base interactions energy: -257.908 where: short stacking energy: -106.173 Base-Backbone interact. energy: -0.785 local terms energy: -118.912848 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -367.305255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.305255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.305255 (E_RNA) where: Base-Base interactions energy: -248.714 where: short stacking energy: -110.203 Base-Backbone interact. energy: -0.391 local terms energy: -118.200786 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -359.460917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.460917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.460917 (E_RNA) where: Base-Base interactions energy: -248.982 where: short stacking energy: -106.101 Base-Backbone interact. energy: -0.014 local terms energy: -110.465286 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -314.704023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.704023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.704023 (E_RNA) where: Base-Base interactions energy: -212.389 where: short stacking energy: -81.416 Base-Backbone interact. energy: -0.189 local terms energy: -102.125572 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -14.031 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: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -309.319554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.319554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.319554 (E_RNA) where: Base-Base interactions energy: -202.728 where: short stacking energy: -77.734 Base-Backbone interact. energy: -0.725 local terms energy: -105.866778 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -14.909 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -282.281423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.281423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.281423 (E_RNA) where: Base-Base interactions energy: -187.842 where: short stacking energy: -83.528 Base-Backbone interact. energy: -1.047 local terms energy: -93.393076 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -25.601 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: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -133.087136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.087136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.087136 (E_RNA) where: Base-Base interactions energy: -50.345 where: short stacking energy: -49.918 Base-Backbone interact. energy: -0.064 local terms energy: -82.678120 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -98.890355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.890355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.890355 (E_RNA) where: Base-Base interactions energy: -46.153 where: short stacking energy: -35.993 Base-Backbone interact. energy: -0.268 local terms energy: -52.469644 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: 0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -389.056161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.056161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.056161 (E_RNA) where: Base-Base interactions energy: -264.554 where: short stacking energy: -111.982 Base-Backbone interact. energy: -0.025 local terms energy: -124.476789 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -390.950087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.950087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.950087 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -123.930 Base-Backbone interact. energy: -0.637 local terms energy: -126.643318 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -19.512 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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -375.052177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.052177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.052177 (E_RNA) where: Base-Base interactions energy: -253.750 where: short stacking energy: -108.965 Base-Backbone interact. energy: -0.095 local terms energy: -121.206802 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -368.001197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.001197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.001197 (E_RNA) where: Base-Base interactions energy: -253.742 where: short stacking energy: -110.813 Base-Backbone interact. energy: -0.124 local terms energy: -114.134742 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -33.601 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: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -326.894186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.894186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.894186 (E_RNA) where: Base-Base interactions energy: -223.364 where: short stacking energy: -85.479 Base-Backbone interact. energy: -0.016 local terms energy: -103.513774 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -26.392 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: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -349.294924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.294924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.294924 (E_RNA) where: Base-Base interactions energy: -236.719 where: short stacking energy: -99.414 Base-Backbone interact. energy: -0.029 local terms energy: -112.546437 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -33.917 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: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -270.205156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.205156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.205156 (E_RNA) where: Base-Base interactions energy: -179.899 where: short stacking energy: -82.632 Base-Backbone interact. energy: -0.247 local terms energy: -90.059451 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -17.961 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: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -234.232178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.232178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.232178 (E_RNA) where: Base-Base interactions energy: -158.292 where: short stacking energy: -75.480 Base-Backbone interact. energy: -0.291 local terms energy: -75.649677 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -116.228118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.228118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.228118 (E_RNA) where: Base-Base interactions energy: -46.115 where: short stacking energy: -44.586 Base-Backbone interact. energy: 1.460 local terms energy: -71.572682 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -101.079296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.079296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.079296 (E_RNA) where: Base-Base interactions energy: -38.214 where: short stacking energy: -38.614 Base-Backbone interact. energy: 2.481 local terms energy: -65.346238 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: 5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -387.658742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.658742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.658742 (E_RNA) where: Base-Base interactions energy: -265.131 where: short stacking energy: -120.920 Base-Backbone interact. energy: -0.724 local terms energy: -121.804228 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -34.343 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: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -394.280455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.280455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.280455 (E_RNA) where: Base-Base interactions energy: -268.147 where: short stacking energy: -113.855 Base-Backbone interact. energy: -0.037 local terms energy: -126.097001 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -36.681 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: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -376.429133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.429133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.429133 (E_RNA) where: Base-Base interactions energy: -251.103 where: short stacking energy: -112.323 Base-Backbone interact. energy: -0.070 local terms energy: -125.255774 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -19.976 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: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -333.037404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.037404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.037404 (E_RNA) where: Base-Base interactions energy: -221.201 where: short stacking energy: -85.179 Base-Backbone interact. energy: -0.412 local terms energy: -111.423769 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -371.817910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.817910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.817910 (E_RNA) where: Base-Base interactions energy: -252.234 where: short stacking energy: -111.434 Base-Backbone interact. energy: -0.762 local terms energy: -118.822209 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -34.491 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: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -349.574291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.574291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.574291 (E_RNA) where: Base-Base interactions energy: -241.575 where: short stacking energy: -104.817 Base-Backbone interact. energy: -0.168 local terms energy: -107.830932 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -261.310348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.310348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.310348 (E_RNA) where: Base-Base interactions energy: -174.392 where: short stacking energy: -63.571 Base-Backbone interact. energy: -0.548 local terms energy: -86.370902 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -271.272536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.272536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.272536 (E_RNA) where: Base-Base interactions energy: -174.782 where: short stacking energy: -75.965 Base-Backbone interact. energy: -0.311 local terms energy: -96.179138 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -23.827 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: 455 Temperature: 1.300000 Total energy: -111.635898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.635898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.635898 (E_RNA) where: Base-Base interactions energy: -50.086 where: short stacking energy: -48.835 Base-Backbone interact. energy: 2.998 local terms energy: -64.547870 where: bonds (distance) C4'-P energy: -9.513 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -2.424 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: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -102.075709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.075709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.075709 (E_RNA) where: Base-Base interactions energy: -38.357 where: short stacking energy: -36.929 Base-Backbone interact. energy: -0.413 local terms energy: -63.305510 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -4.840 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: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -377.450440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.450440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.450440 (E_RNA) where: Base-Base interactions energy: -254.409 where: short stacking energy: -106.075 Base-Backbone interact. energy: -0.017 local terms energy: -123.023759 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -18.662 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: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -381.152442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.152442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.152442 (E_RNA) where: Base-Base interactions energy: -261.323 where: short stacking energy: -115.641 Base-Backbone interact. energy: 2.453 local terms energy: -122.283080 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -364.711926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.711926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.711926 (E_RNA) where: Base-Base interactions energy: -239.548 where: short stacking energy: -107.314 Base-Backbone interact. energy: -0.198 local terms energy: -124.965708 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -344.067633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.067633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.067633 (E_RNA) where: Base-Base interactions energy: -235.561 where: short stacking energy: -105.570 Base-Backbone interact. energy: -0.305 local terms energy: -108.202030 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -369.851011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.851011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.851011 (E_RNA) where: Base-Base interactions energy: -246.451 where: short stacking energy: -110.823 Base-Backbone interact. energy: -0.212 local terms energy: -123.187402 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -362.151012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.151012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.151012 (E_RNA) where: Base-Base interactions energy: -249.743 where: short stacking energy: -103.137 Base-Backbone interact. energy: -0.004 local terms energy: -112.404318 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -229.480502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.480502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.480502 (E_RNA) where: Base-Base interactions energy: -151.309 where: short stacking energy: -64.791 Base-Backbone interact. energy: 2.544 local terms energy: -80.715072 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -11.573 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: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -256.537701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.537701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.537701 (E_RNA) where: Base-Base interactions energy: -161.116 where: short stacking energy: -48.241 Base-Backbone interact. energy: -1.122 local terms energy: -94.299648 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -15.355 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: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -122.054056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.054056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.054056 (E_RNA) where: Base-Base interactions energy: -44.322 where: short stacking energy: -32.455 Base-Backbone interact. energy: -0.263 local terms energy: -77.469516 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -121.544306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.544306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.544306 (E_RNA) where: Base-Base interactions energy: -43.831 where: short stacking energy: -43.187 Base-Backbone interact. energy: -1.606 local terms energy: -76.107351 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: 0.786 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -376.389255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.389255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.389255 (E_RNA) where: Base-Base interactions energy: -254.610 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.054 local terms energy: -121.724878 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -386.699143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.699143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.699143 (E_RNA) where: Base-Base interactions energy: -260.998 where: short stacking energy: -113.365 Base-Backbone interact. energy: -0.349 local terms energy: -125.352697 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -17.507 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: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -370.541363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.541363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.541363 (E_RNA) where: Base-Base interactions energy: -250.038 where: short stacking energy: -110.567 Base-Backbone interact. energy: -0.221 local terms energy: -120.282155 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -19.304 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: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -370.655649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.655649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.655649 (E_RNA) where: Base-Base interactions energy: -255.317 where: short stacking energy: -117.490 Base-Backbone interact. energy: -0.285 local terms energy: -115.054176 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -17.536 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: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -333.152853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.152853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.152853 (E_RNA) where: Base-Base interactions energy: -227.871 where: short stacking energy: -88.826 Base-Backbone interact. energy: -0.200 local terms energy: -105.082038 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -381.571828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.571828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.571828 (E_RNA) where: Base-Base interactions energy: -255.090 where: short stacking energy: -117.133 Base-Backbone interact. energy: -0.002 local terms energy: -126.480381 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -231.414948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.414948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.414948 (E_RNA) where: Base-Base interactions energy: -140.580 where: short stacking energy: -70.156 Base-Backbone interact. energy: -0.299 local terms energy: -90.535436 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -296.651488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.651488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.651488 (E_RNA) where: Base-Base interactions energy: -199.487 where: short stacking energy: -82.643 Base-Backbone interact. energy: -0.349 local terms energy: -96.815188 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -106.086065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.086065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.086065 (E_RNA) where: Base-Base interactions energy: -50.444 where: short stacking energy: -36.221 Base-Backbone interact. energy: -2.211 local terms energy: -53.430963 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -3.095 tors. eta vs tors. theta energy: 3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -112.997426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.997426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.997426 (E_RNA) where: Base-Base interactions energy: -48.894 where: short stacking energy: -42.313 Base-Backbone interact. energy: -0.096 local terms energy: -64.006682 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -12.171 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: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -389.655398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.655398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655398 (E_RNA) where: Base-Base interactions energy: -267.557 where: short stacking energy: -118.794 Base-Backbone interact. energy: -0.161 local terms energy: -121.936627 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -14.685 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: 458 Temperature: 0.950000 Total energy: -385.342386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.342386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.342386 (E_RNA) where: Base-Base interactions energy: -256.607 where: short stacking energy: -118.935 Base-Backbone interact. energy: 0.292 local terms energy: -129.026766 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -361.152699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.152699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.152699 (E_RNA) where: Base-Base interactions energy: -242.799 where: short stacking energy: -98.960 Base-Backbone interact. energy: -0.003 local terms energy: -118.350334 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -369.446322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.446322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.446322 (E_RNA) where: Base-Base interactions energy: -253.323 where: short stacking energy: -112.895 Base-Backbone interact. energy: -0.041 local terms energy: -116.082296 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -369.420883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.420883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.420883 (E_RNA) where: Base-Base interactions energy: -253.686 where: short stacking energy: -109.113 Base-Backbone interact. energy: -0.493 local terms energy: -115.242087 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -32.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -321.067339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.067339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.067339 (E_RNA) where: Base-Base interactions energy: -221.107 where: short stacking energy: -79.691 Base-Backbone interact. energy: -0.265 local terms energy: -99.695874 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -24.489 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: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -316.272942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.272942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.272942 (E_RNA) where: Base-Base interactions energy: -214.863 where: short stacking energy: -90.396 Base-Backbone interact. energy: -0.260 local terms energy: -101.149988 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -215.135610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.135610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.135610 (E_RNA) where: Base-Base interactions energy: -121.512 where: short stacking energy: -69.372 Base-Backbone interact. energy: -0.281 local terms energy: -93.342119 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -113.412337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.412337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.412337 (E_RNA) where: Base-Base interactions energy: -43.285 where: short stacking energy: -37.407 Base-Backbone interact. energy: -0.196 local terms energy: -69.930749 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -15.812 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: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -104.044086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.044086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.044086 (E_RNA) where: Base-Base interactions energy: -41.701 where: short stacking energy: -37.067 Base-Backbone interact. energy: -0.417 local terms energy: -61.925966 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: -2.161 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: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -397.703387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.703387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.703387 (E_RNA) where: Base-Base interactions energy: -276.702 where: short stacking energy: -121.338 Base-Backbone interact. energy: -0.129 local terms energy: -120.871476 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -384.842385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.842385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.842385 (E_RNA) where: Base-Base interactions energy: -262.492 where: short stacking energy: -115.816 Base-Backbone interact. energy: -0.043 local terms energy: -122.307137 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -35.054 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: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -368.952733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.952733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.952733 (E_RNA) where: Base-Base interactions energy: -246.680 where: short stacking energy: -108.826 Base-Backbone interact. energy: -0.590 local terms energy: -121.682678 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -370.329023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.329023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.329023 (E_RNA) where: Base-Base interactions energy: -250.180 where: short stacking energy: -105.631 Base-Backbone interact. energy: 0.405 local terms energy: -120.553204 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -32.273 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: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -373.199976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.199976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.199976 (E_RNA) where: Base-Base interactions energy: -251.601 where: short stacking energy: -119.079 Base-Backbone interact. energy: -0.002 local terms energy: -121.597050 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -314.102717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.102717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.102717 (E_RNA) where: Base-Base interactions energy: -212.036 where: short stacking energy: -88.985 Base-Backbone interact. energy: -0.707 local terms energy: -101.359885 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -311.269528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.269528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.269528 (E_RNA) where: Base-Base interactions energy: -223.181 where: short stacking energy: -96.086 Base-Backbone interact. energy: -0.441 local terms energy: -87.647637 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -22.594 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: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -211.856915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.856915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.856915 (E_RNA) where: Base-Base interactions energy: -126.543 where: short stacking energy: -56.611 Base-Backbone interact. energy: -0.158 local terms energy: -85.156381 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -121.905476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.905476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.905476 (E_RNA) where: Base-Base interactions energy: -42.154 where: short stacking energy: -29.463 Base-Backbone interact. energy: -0.476 local terms energy: -79.275990 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -113.172647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.172647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.172647 (E_RNA) where: Base-Base interactions energy: -43.978 where: short stacking energy: -39.533 Base-Backbone interact. energy: -0.788 local terms energy: -68.406458 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: 2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -388.414432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.414432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.414432 (E_RNA) where: Base-Base interactions energy: -274.419 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.177 local terms energy: -113.819185 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -383.304504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.304504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.304504 (E_RNA) where: Base-Base interactions energy: -260.662 where: short stacking energy: -121.728 Base-Backbone interact. energy: -0.855 local terms energy: -121.787378 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -36.261 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: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -376.733099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.733099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.733099 (E_RNA) where: Base-Base interactions energy: -253.824 where: short stacking energy: -110.831 Base-Backbone interact. energy: -0.588 local terms energy: -122.320560 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -364.164546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.164546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.164546 (E_RNA) where: Base-Base interactions energy: -252.035 where: short stacking energy: -109.189 Base-Backbone interact. energy: -0.564 local terms energy: -111.565407 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -322.941176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.941176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.941176 (E_RNA) where: Base-Base interactions energy: -217.014 where: short stacking energy: -89.589 Base-Backbone interact. energy: -0.173 local terms energy: -105.753688 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -349.475467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.475467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.475467 (E_RNA) where: Base-Base interactions energy: -235.534 where: short stacking energy: -108.425 Base-Backbone interact. energy: 0.002 local terms energy: -113.943847 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -32.980 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: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -312.628994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.628994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.628994 (E_RNA) where: Base-Base interactions energy: -210.032 where: short stacking energy: -90.264 Base-Backbone interact. energy: -0.097 local terms energy: -102.499323 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -217.808892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.808892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.808892 (E_RNA) where: Base-Base interactions energy: -137.190 where: short stacking energy: -57.030 Base-Backbone interact. energy: -0.563 local terms energy: -80.055970 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -10.026 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: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -111.412306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.412306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.412306 (E_RNA) where: Base-Base interactions energy: -36.140 where: short stacking energy: -32.447 Base-Backbone interact. energy: -0.162 local terms energy: -75.110527 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -109.777136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.777136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.777136 (E_RNA) where: Base-Base interactions energy: -41.177 where: short stacking energy: -29.173 Base-Backbone interact. energy: -0.548 local terms energy: -68.052101 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: 5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -393.356299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.356299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.356299 (E_RNA) where: Base-Base interactions energy: -268.170 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.049 local terms energy: -125.136726 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -382.104205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.104205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.104205 (E_RNA) where: Base-Base interactions energy: -257.258 where: short stacking energy: -112.121 Base-Backbone interact. energy: -0.019 local terms energy: -124.827420 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -381.360959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.360959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.360959 (E_RNA) where: Base-Base interactions energy: -258.223 where: short stacking energy: -111.844 Base-Backbone interact. energy: -1.375 local terms energy: -121.762304 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -16.228 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: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -369.091448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.091448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.091448 (E_RNA) where: Base-Base interactions energy: -245.949 where: short stacking energy: -111.327 Base-Backbone interact. energy: -0.250 local terms energy: -122.892521 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -329.962665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.962665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.962665 (E_RNA) where: Base-Base interactions energy: -213.128 where: short stacking energy: -93.355 Base-Backbone interact. energy: 0.551 local terms energy: -117.385824 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -320.733205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.733205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.733205 (E_RNA) where: Base-Base interactions energy: -219.628 where: short stacking energy: -87.269 Base-Backbone interact. energy: -0.187 local terms energy: -100.918684 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -347.869292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.869292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.869292 (E_RNA) where: Base-Base interactions energy: -235.241 where: short stacking energy: -102.414 Base-Backbone interact. energy: -0.022 local terms energy: -112.606283 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -30.650 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: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -198.204464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.204464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.204464 (E_RNA) where: Base-Base interactions energy: -119.427 where: short stacking energy: -55.264 Base-Backbone interact. energy: 0.319 local terms energy: -79.096996 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -7.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -123.944872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.944872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.944872 (E_RNA) where: Base-Base interactions energy: -53.838 where: short stacking energy: -44.445 Base-Backbone interact. energy: -0.341 local terms energy: -69.765771 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -6.444 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: 461 Temperature: 1.350000 Total energy: -111.581910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.581910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.581910 (E_RNA) where: Base-Base interactions energy: -46.155 where: short stacking energy: -42.899 Base-Backbone interact. energy: -0.452 local terms energy: -64.974735 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -0.751 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -392.160855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.160855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.160855 (E_RNA) where: Base-Base interactions energy: -265.878 where: short stacking energy: -119.906 Base-Backbone interact. energy: -1.045 local terms energy: -125.238356 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -385.419448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.419448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.419448 (E_RNA) where: Base-Base interactions energy: -264.493 where: short stacking energy: -113.172 Base-Backbone interact. energy: 0.603 local terms energy: -121.529509 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -380.169175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.169175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.169175 (E_RNA) where: Base-Base interactions energy: -251.431 where: short stacking energy: -111.459 Base-Backbone interact. energy: -0.528 local terms energy: -128.209740 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -34.017 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: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -365.128397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.128397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.128397 (E_RNA) where: Base-Base interactions energy: -260.731 where: short stacking energy: -102.311 Base-Backbone interact. energy: -0.123 local terms energy: -104.274939 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -330.869517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.869517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.869517 (E_RNA) where: Base-Base interactions energy: -234.392 where: short stacking energy: -94.252 Base-Backbone interact. energy: -0.050 local terms energy: -96.428328 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -10.673 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: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -335.244772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.244772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.244772 (E_RNA) where: Base-Base interactions energy: -225.836 where: short stacking energy: -94.698 Base-Backbone interact. energy: -0.305 local terms energy: -109.103817 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -17.114 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: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -334.808258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.808258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.808258 (E_RNA) where: Base-Base interactions energy: -229.370 where: short stacking energy: -98.178 Base-Backbone interact. energy: 1.123 local terms energy: -106.561329 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -207.680986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.680986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.680986 (E_RNA) where: Base-Base interactions energy: -128.927 where: short stacking energy: -72.190 Base-Backbone interact. energy: -0.162 local terms energy: -78.592020 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -111.904641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.904641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.904641 (E_RNA) where: Base-Base interactions energy: -38.317 where: short stacking energy: -32.056 Base-Backbone interact. energy: -0.078 local terms energy: -73.509835 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -103.415906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.415906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.415906 (E_RNA) where: Base-Base interactions energy: -35.555 where: short stacking energy: -28.790 Base-Backbone interact. energy: -0.528 local terms energy: -67.332906 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -402.971995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.971995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.971995 (E_RNA) where: Base-Base interactions energy: -270.084 where: short stacking energy: -121.190 Base-Backbone interact. energy: -0.101 local terms energy: -132.787350 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -390.067849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.067849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.067849 (E_RNA) where: Base-Base interactions energy: -268.636 where: short stacking energy: -111.236 Base-Backbone interact. energy: -0.114 local terms energy: -121.317290 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -32.858 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: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -374.125818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.125818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.125818 (E_RNA) where: Base-Base interactions energy: -252.789 where: short stacking energy: -116.741 Base-Backbone interact. energy: -0.661 local terms energy: -120.675092 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -35.280 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: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -331.324965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.324965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.324965 (E_RNA) where: Base-Base interactions energy: -218.991 where: short stacking energy: -93.878 Base-Backbone interact. energy: -0.256 local terms energy: -112.077940 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -360.883564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.883564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.883564 (E_RNA) where: Base-Base interactions energy: -243.126 where: short stacking energy: -109.386 Base-Backbone interact. energy: -0.144 local terms energy: -117.613579 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -31.554 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: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -334.158455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.158455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.158455 (E_RNA) where: Base-Base interactions energy: -237.025 where: short stacking energy: -107.491 Base-Backbone interact. energy: 3.026 local terms energy: -100.159391 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -19.365 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: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -326.151186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.151186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.151186 (E_RNA) where: Base-Base interactions energy: -211.934 where: short stacking energy: -90.394 Base-Backbone interact. energy: -2.111 local terms energy: -112.106733 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -224.082629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.082629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.082629 (E_RNA) where: Base-Base interactions energy: -137.680 where: short stacking energy: -64.888 Base-Backbone interact. energy: -1.062 local terms energy: -85.341044 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -10.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -109.371594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.371594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.371594 (E_RNA) where: Base-Base interactions energy: -42.828 where: short stacking energy: -40.552 Base-Backbone interact. energy: -0.363 local terms energy: -66.180425 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: 1.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -108.330195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.330195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.330195 (E_RNA) where: Base-Base interactions energy: -34.048 where: short stacking energy: -31.574 Base-Backbone interact. energy: -0.097 local terms energy: -74.185301 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: 0.434 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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -380.737363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.737363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.737363 (E_RNA) where: Base-Base interactions energy: -259.621 where: short stacking energy: -117.209 Base-Backbone interact. energy: -0.313 local terms energy: -120.802942 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -393.300767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.300767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.300767 (E_RNA) where: Base-Base interactions energy: -267.454 where: short stacking energy: -124.065 Base-Backbone interact. energy: -0.213 local terms energy: -125.634547 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -39.297 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: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -342.570989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.570989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.570989 (E_RNA) where: Base-Base interactions energy: -234.210 where: short stacking energy: -87.799 Base-Backbone interact. energy: -0.380 local terms energy: -107.980847 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -357.037292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.037292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.037292 (E_RNA) where: Base-Base interactions energy: -235.905 where: short stacking energy: -108.792 Base-Backbone interact. energy: -0.488 local terms energy: -120.643338 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -356.167255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.167255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.167255 (E_RNA) where: Base-Base interactions energy: -232.358 where: short stacking energy: -101.128 Base-Backbone interact. energy: -0.243 local terms energy: -123.565687 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -34.901 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: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -352.425079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.425079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.425079 (E_RNA) where: Base-Base interactions energy: -241.025 where: short stacking energy: -104.830 Base-Backbone interact. energy: -0.551 local terms energy: -110.849072 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -10.970 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -20.493 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: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -310.552021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.552021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.552021 (E_RNA) where: Base-Base interactions energy: -207.159 where: short stacking energy: -82.583 Base-Backbone interact. energy: -0.330 local terms energy: -103.062979 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -229.690937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.690937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.690937 (E_RNA) where: Base-Base interactions energy: -128.795 where: short stacking energy: -61.137 Base-Backbone interact. energy: -0.199 local terms energy: -100.696473 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -112.853914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.853914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.853914 (E_RNA) where: Base-Base interactions energy: -43.048 where: short stacking energy: -43.048 Base-Backbone interact. energy: -0.387 local terms energy: -69.419394 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -111.586918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.586918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.586918 (E_RNA) where: Base-Base interactions energy: -37.034 where: short stacking energy: -36.939 Base-Backbone interact. energy: -0.143 local terms energy: -74.409946 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -386.326991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.326991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.326991 (E_RNA) where: Base-Base interactions energy: -265.260 where: short stacking energy: -117.392 Base-Backbone interact. energy: -3.109 local terms energy: -117.958750 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -37.309 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: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -352.808392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.808392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.808392 (E_RNA) where: Base-Base interactions energy: -237.908 where: short stacking energy: -100.690 Base-Backbone interact. energy: -0.217 local terms energy: -114.683936 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -27.454 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: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -387.801703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.801703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.801703 (E_RNA) where: Base-Base interactions energy: -263.361 where: short stacking energy: -118.824 Base-Backbone interact. energy: -0.627 local terms energy: -123.814167 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -16.091 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: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -372.227733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.227733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.227733 (E_RNA) where: Base-Base interactions energy: -257.868 where: short stacking energy: -111.027 Base-Backbone interact. energy: -1.709 local terms energy: -112.649878 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -36.459 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: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -355.923444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.923444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.923444 (E_RNA) where: Base-Base interactions energy: -249.805 where: short stacking energy: -104.671 Base-Backbone interact. energy: 0.408 local terms energy: -106.526625 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -326.360549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.360549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.360549 (E_RNA) where: Base-Base interactions energy: -222.766 where: short stacking energy: -103.119 Base-Backbone interact. energy: 0.103 local terms energy: -103.697058 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -329.764864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.764864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.764864 (E_RNA) where: Base-Base interactions energy: -214.576 where: short stacking energy: -97.003 Base-Backbone interact. energy: -0.216 local terms energy: -114.973398 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -14.987 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: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -193.783198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.783198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.783198 (E_RNA) where: Base-Base interactions energy: -125.414 where: short stacking energy: -54.005 Base-Backbone interact. energy: 1.825 local terms energy: -70.194492 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -2.872 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: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -115.540144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.540144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.540144 (E_RNA) where: Base-Base interactions energy: -53.041 where: short stacking energy: -43.574 Base-Backbone interact. energy: 5.096 local terms energy: -67.595375 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -17.699 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: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -108.087865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.087865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.087865 (E_RNA) where: Base-Base interactions energy: -45.554 where: short stacking energy: -41.682 Base-Backbone interact. energy: -0.108 local terms energy: -62.424970 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -0.089 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: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -403.075886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.075886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.075886 (E_RNA) where: Base-Base interactions energy: -272.727 where: short stacking energy: -121.873 Base-Backbone interact. energy: -0.830 local terms energy: -129.518790 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -361.857537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.857537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.857537 (E_RNA) where: Base-Base interactions energy: -254.092 where: short stacking energy: -103.061 Base-Backbone interact. energy: -0.749 local terms energy: -107.016395 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -31.476 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: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -388.448647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.448647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.448647 (E_RNA) where: Base-Base interactions energy: -266.877 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.042 local terms energy: -121.530031 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -371.845436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.845436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.845436 (E_RNA) where: Base-Base interactions energy: -247.043 where: short stacking energy: -111.225 Base-Backbone interact. energy: -0.229 local terms energy: -124.573578 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -34.165 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: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -364.943273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.943273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.943273 (E_RNA) where: Base-Base interactions energy: -249.764 where: short stacking energy: -114.833 Base-Backbone interact. energy: -0.009 local terms energy: -115.169953 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -364.276817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.276817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.276817 (E_RNA) where: Base-Base interactions energy: -248.059 where: short stacking energy: -114.363 Base-Backbone interact. energy: -0.015 local terms energy: -116.202805 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -34.353 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: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -298.420763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.420763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.420763 (E_RNA) where: Base-Base interactions energy: -203.762 where: short stacking energy: -85.181 Base-Backbone interact. energy: -0.112 local terms energy: -94.546240 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -20.670 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: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -186.467400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.467400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.467400 (E_RNA) where: Base-Base interactions energy: -118.837 where: short stacking energy: -61.031 Base-Backbone interact. energy: -0.619 local terms energy: -67.011224 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -106.014802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.014802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.014802 (E_RNA) where: Base-Base interactions energy: -33.989 where: short stacking energy: -26.726 Base-Backbone interact. energy: -0.842 local terms energy: -71.183395 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -110.393969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.393969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.393969 (E_RNA) where: Base-Base interactions energy: -43.026 where: short stacking energy: -42.828 Base-Backbone interact. energy: 1.538 local terms energy: -68.906535 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Francesca-0cb96358_01 DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -396.988303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.988303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.988303 (E_RNA) where: Base-Base interactions energy: -266.856 where: short stacking energy: -123.901 Base-Backbone interact. energy: -0.398 local terms energy: -129.733553 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -17.555 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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -382.785055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.785055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.785055 (E_RNA) where: Base-Base interactions energy: -254.172 where: short stacking energy: -108.975 Base-Backbone interact. energy: -0.203 local terms energy: -128.410670 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -346.841123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.841123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.841123 (E_RNA) where: Base-Base interactions energy: -229.480 where: short stacking energy: -102.018 Base-Backbone interact. energy: -0.996 local terms energy: -116.364864 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -32.483 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: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -365.917357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.917357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.917357 (E_RNA) where: Base-Base interactions energy: -247.541 where: short stacking energy: -109.901 Base-Backbone interact. energy: -0.122 local terms energy: -118.254463 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -34.156 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: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -353.750834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.750834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.750834 (E_RNA) where: Base-Base interactions energy: -246.256 where: short stacking energy: -111.212 Base-Backbone interact. energy: 0.068 local terms energy: -107.562775 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -361.009671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.009671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.009671 (E_RNA) where: Base-Base interactions energy: -251.299 where: short stacking energy: -113.001 Base-Backbone interact. energy: 2.583 local terms energy: -112.293688 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -286.194643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.194643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.194643 (E_RNA) where: Base-Base interactions energy: -196.093 where: short stacking energy: -73.486 Base-Backbone interact. energy: -0.220 local terms energy: -89.881580 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -212.284526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.284526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.284526 (E_RNA) where: Base-Base interactions energy: -139.679 where: short stacking energy: -67.823 Base-Backbone interact. energy: -0.176 local terms energy: -72.429976 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -11.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -120.193398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.193398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.193398 (E_RNA) where: Base-Base interactions energy: -43.412 where: short stacking energy: -38.033 Base-Backbone interact. energy: -0.110 local terms energy: -76.671256 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -106.449763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.449763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.449763 (E_RNA) where: Base-Base interactions energy: -40.044 where: short stacking energy: -41.144 Base-Backbone interact. energy: -0.289 local terms energy: -66.116932 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -7.052 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -393.161024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.161024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.161024 (E_RNA) where: Base-Base interactions energy: -265.400 where: short stacking energy: -120.800 Base-Backbone interact. energy: -0.070 local terms energy: -127.691629 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -387.006781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.006781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.006781 (E_RNA) where: Base-Base interactions energy: -267.657 where: short stacking energy: -119.748 Base-Backbone interact. energy: -0.102 local terms energy: -119.248185 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -373.117820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.117820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.117820 (E_RNA) where: Base-Base interactions energy: -255.208 where: short stacking energy: -111.196 Base-Backbone interact. energy: -0.089 local terms energy: -117.821387 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -33.060 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: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -346.826051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.826051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.826051 (E_RNA) where: Base-Base interactions energy: -231.243 where: short stacking energy: -98.276 Base-Backbone interact. energy: -0.012 local terms energy: -115.570958 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -27.264 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: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -361.706303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.706303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.706303 (E_RNA) where: Base-Base interactions energy: -235.192 where: short stacking energy: -108.373 Base-Backbone interact. energy: -0.127 local terms energy: -126.387711 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -352.089769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.089769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.089769 (E_RNA) where: Base-Base interactions energy: -247.880 where: short stacking energy: -110.479 Base-Backbone interact. energy: 0.647 local terms energy: -104.857324 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -300.367268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.367268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.367268 (E_RNA) where: Base-Base interactions energy: -209.964 where: short stacking energy: -84.694 Base-Backbone interact. energy: -0.416 local terms energy: -89.986872 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -25.855 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: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -219.739837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.739837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.739837 (E_RNA) where: Base-Base interactions energy: -138.232 where: short stacking energy: -72.199 Base-Backbone interact. energy: -0.313 local terms energy: -81.195160 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -116.750971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.750971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.750971 (E_RNA) where: Base-Base interactions energy: -39.535 where: short stacking energy: -38.912 Base-Backbone interact. energy: -0.341 local terms energy: -76.874864 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -107.016686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.016686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.016686 (E_RNA) where: Base-Base interactions energy: -32.206 where: short stacking energy: -29.167 Base-Backbone interact. energy: 0.027 local terms energy: -74.838068 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -10.443 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -390.392129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.392129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.392129 (E_RNA) where: Base-Base interactions energy: -261.644 where: short stacking energy: -107.610 Base-Backbone interact. energy: -0.001 local terms energy: -128.746453 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -375.841379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.841379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.841379 (E_RNA) where: Base-Base interactions energy: -252.186 where: short stacking energy: -120.960 Base-Backbone interact. energy: -0.089 local terms energy: -123.566414 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -34.115 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: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -386.871781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.871781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.871781 (E_RNA) where: Base-Base interactions energy: -264.206 where: short stacking energy: -123.912 Base-Backbone interact. energy: -0.004 local terms energy: -122.661009 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -352.225407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.225407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.225407 (E_RNA) where: Base-Base interactions energy: -229.815 where: short stacking energy: -90.455 Base-Backbone interact. energy: -0.290 local terms energy: -122.120255 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -30.316 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: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -366.574803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.574803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.574803 (E_RNA) where: Base-Base interactions energy: -250.529 where: short stacking energy: -112.610 Base-Backbone interact. energy: -1.543 local terms energy: -114.503045 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -355.741616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.741616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.741616 (E_RNA) where: Base-Base interactions energy: -239.109 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.075 local terms energy: -116.557512 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -313.547450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.547450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.547450 (E_RNA) where: Base-Base interactions energy: -208.995 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.003 local terms energy: -104.548771 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -25.062 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: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -216.368246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.368246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.368246 (E_RNA) where: Base-Base interactions energy: -137.580 where: short stacking energy: -60.107 Base-Backbone interact. energy: -0.268 local terms energy: -78.520894 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -10.893 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: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -114.374101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.374101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.374101 (E_RNA) where: Base-Base interactions energy: -41.022 where: short stacking energy: -40.358 Base-Backbone interact. energy: -0.425 local terms energy: -72.926855 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -107.555391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.555391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.555391 (E_RNA) where: Base-Base interactions energy: -42.856 where: short stacking energy: -41.219 Base-Backbone interact. energy: 0.405 local terms energy: -65.104964 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)