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/aptamer-3b138462/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-3b138462/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/aptamer-3b138462/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-3b138462/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/aptamer-3b138462/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-3b138462/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/aptamer-3b138462/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-3b138462/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/aptamer-3b138462/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-3b138462/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/aptamer-3b138462/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-3b138462/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/aptamer-3b138462/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-3b138462/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/aptamer-3b138462/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-3b138462/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/aptamer-3b138462/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-3b138462/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/aptamer-3b138462/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-3b138462/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -202.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383846 (E_RNA) where: Base-Base interactions energy: -94.228 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.001 local terms energy: -108.154188 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -170.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894196 (E_RNA) where: Base-Base interactions energy: -75.806 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.598 local terms energy: -94.490065 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -171.547505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.547505 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.268 local terms energy: -94.293935 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -165.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440922 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.109 local terms energy: -87.499204 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183537 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.241 local terms energy: -80.695003 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -142.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.496250 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.538 local terms energy: -89.129212 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -132.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107625 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.663 local terms energy: -89.119827 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -124.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690458 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.876705 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -217.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716342 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -83.190 Base-Backbone interact. energy: -1.311 local terms energy: -104.863100 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -190.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434635 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -76.294 Base-Backbone interact. energy: 0.886 local terms energy: -98.872123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -204.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057868 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.943 local terms energy: -84.487104 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -258.149505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.149505 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -81.193 Base-Backbone interact. energy: -1.135 local terms energy: -93.011820 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -136.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.909304 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.162 local terms energy: -84.336053 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -198.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.277799 (E_RNA) where: Base-Base interactions energy: -119.097 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.360 local terms energy: -78.821502 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -124.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373770 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.507 local terms energy: -78.531164 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -131.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.205434 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.793 local terms energy: -88.137609 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -104.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.840163 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.259 local terms energy: -60.321247 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: 8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -97.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.004677 (E_RNA) where: Base-Base interactions energy: -34.939 where: short stacking energy: -28.634 Base-Backbone interact. energy: -1.393 local terms energy: -60.672292 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -245.433040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.433040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.433040 (E_RNA) where: Base-Base interactions energy: -131.144 where: short stacking energy: -62.202 Base-Backbone interact. energy: -1.141 local terms energy: -113.147745 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -181.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.800422 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.088 local terms energy: -90.835210 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -294.080536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.080536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.080536 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.142 local terms energy: -96.816575 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -213.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.033247 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -60.279 Base-Backbone interact. energy: 0.395 local terms energy: -86.719400 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -222.252120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252120 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.021 local terms energy: -85.807284 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -161.094121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.094121 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.398 local terms energy: -81.430023 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -130.200819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.200819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.200819 (E_RNA) where: Base-Base interactions energy: -53.783 where: short stacking energy: -49.434 Base-Backbone interact. energy: -0.047 local terms energy: -76.371056 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -121.369667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.369667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.369667 (E_RNA) where: Base-Base interactions energy: -52.018 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.262 local terms energy: -69.089794 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -134.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.420920 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -30.582 Base-Backbone interact. energy: 0.112 local terms energy: -64.479069 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -109.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801962 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.466 local terms energy: -58.793937 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -261.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067581 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -110.492912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -294.745753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745753 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -91.279 Base-Backbone interact. energy: 0.226 local terms energy: -110.645796 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -225.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001397 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.272 local terms energy: -95.227450 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -250.617146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617146 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.423 local terms energy: -92.451000 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -214.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569860 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.437 local terms energy: -80.777551 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -167.759102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.759102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.759102 (E_RNA) where: Base-Base interactions energy: -73.193 where: short stacking energy: -45.077 Base-Backbone interact. energy: -1.047 local terms energy: -93.518704 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -138.188173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.188173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.188173 (E_RNA) where: Base-Base interactions energy: -52.516 where: short stacking energy: -47.235 Base-Backbone interact. energy: -0.254 local terms energy: -85.418614 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -7.326 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117899 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.130 local terms energy: -69.842321 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -109.485272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.485272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.485272 (E_RNA) where: Base-Base interactions energy: -44.649 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.246 local terms energy: -64.590249 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.193744 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.279 local terms energy: -67.194936 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -343.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131017 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.775 local terms energy: -118.085428 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -247.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219426 (E_RNA) where: Base-Base interactions energy: -140.621 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.224 local terms energy: -106.374935 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -272.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213907 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.422 local terms energy: -105.411026 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -208.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455886 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.913 local terms energy: -83.548977 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -233.390697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.390697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.390697 (E_RNA) where: Base-Base interactions energy: -141.281 where: short stacking energy: -67.283 Base-Backbone interact. energy: -0.252 local terms energy: -91.856731 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -152.664363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.664363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.664363 (E_RNA) where: Base-Base interactions energy: -64.960 where: short stacking energy: -52.506 Base-Backbone interact. energy: -0.285 local terms energy: -87.419472 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -134.033338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.033338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.033338 (E_RNA) where: Base-Base interactions energy: -53.245 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.221 local terms energy: -80.567460 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.645 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.079231 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.752 local terms energy: -62.413786 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -111.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.237764 (E_RNA) where: Base-Base interactions energy: -41.428 where: short stacking energy: -17.043 Base-Backbone interact. energy: -0.316 local terms energy: -69.494253 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: 2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -343.173358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173358 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.365 local terms energy: -120.439699 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -323.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769753 (E_RNA) where: Base-Base interactions energy: -214.475 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.243 local terms energy: -109.051404 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -211.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926031 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.090 local terms energy: -101.895397 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -264.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.414890 (E_RNA) where: Base-Base interactions energy: -167.340 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.247 local terms energy: -96.828175 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -17.679 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: 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: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -165.156753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.156753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.156753 (E_RNA) where: Base-Base interactions energy: -85.747 where: short stacking energy: -51.851 Base-Backbone interact. energy: -0.102 local terms energy: -79.308116 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -161.836277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.836277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.836277 (E_RNA) where: Base-Base interactions energy: -86.655 where: short stacking energy: -51.138 Base-Backbone interact. energy: 1.081 local terms energy: -76.262156 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -116.748781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.748781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.748781 (E_RNA) where: Base-Base interactions energy: -34.621 where: short stacking energy: -34.621 Base-Backbone interact. energy: -0.130 local terms energy: -81.998687 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.422752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.422752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.422752 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -34.557 Base-Backbone interact. energy: -0.234 local terms energy: -70.762293 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -332.226046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.226046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226046 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -89.652 Base-Backbone interact. energy: -0.064 local terms energy: -121.466240 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -336.237094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.237094 (E_RNA) where: Base-Base interactions energy: -227.838 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.305 local terms energy: -108.094403 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -286.841519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.841519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.841519 (E_RNA) where: Base-Base interactions energy: -189.485 where: short stacking energy: -84.881 Base-Backbone interact. energy: -0.468 local terms energy: -96.888313 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -164.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.716507 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -55.949 Base-Backbone interact. energy: -1.491 local terms energy: -81.365133 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -158.231231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.231231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.231231 (E_RNA) where: Base-Base interactions energy: -72.517 where: short stacking energy: -59.067 Base-Backbone interact. energy: 1.116 local terms energy: -86.830365 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -173.446795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.446795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.446795 (E_RNA) where: Base-Base interactions energy: -94.257 where: short stacking energy: -65.576 Base-Backbone interact. energy: -0.352 local terms energy: -78.837420 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -130.456234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.456234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.456234 (E_RNA) where: Base-Base interactions energy: -56.303 where: short stacking energy: -44.893 Base-Backbone interact. energy: -0.088 local terms energy: -74.065368 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -2.659 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -118.991214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.991214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.991214 (E_RNA) where: Base-Base interactions energy: -38.963 where: short stacking energy: -29.556 Base-Backbone interact. energy: -0.149 local terms energy: -79.879167 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -114.255673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.255673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.255673 (E_RNA) where: Base-Base interactions energy: -47.180 where: short stacking energy: -34.758 Base-Backbone interact. energy: -1.016 local terms energy: -66.060121 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -329.227438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.227438 (E_RNA) where: Base-Base interactions energy: -212.125 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.005 local terms energy: -117.096952 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -348.607340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.607340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.607340 (E_RNA) where: Base-Base interactions energy: -244.565 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.043 local terms energy: -103.999041 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.614353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.614353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.614353 (E_RNA) where: Base-Base interactions energy: -209.927 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.155 local terms energy: -101.532783 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -203.726264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726264 (E_RNA) where: Base-Base interactions energy: -125.998 where: short stacking energy: -59.598 Base-Backbone interact. energy: 1.157 local terms energy: -78.885271 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -179.832143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.832143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.832143 (E_RNA) where: Base-Base interactions energy: -101.173 where: short stacking energy: -55.584 Base-Backbone interact. energy: -0.282 local terms energy: -78.377268 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -6.242 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: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -139.542715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.542715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.542715 (E_RNA) where: Base-Base interactions energy: -58.510 where: short stacking energy: -55.061 Base-Backbone interact. energy: 0.159 local terms energy: -81.191963 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -12.003 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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -129.007231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.007231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.007231 (E_RNA) where: Base-Base interactions energy: -71.676 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.856 local terms energy: -56.474692 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: 1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -106.224207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.224207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.224207 (E_RNA) where: Base-Base interactions energy: -39.470 where: short stacking energy: -39.130 Base-Backbone interact. energy: -0.167 local terms energy: -66.587248 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -115.040230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.040230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.040230 (E_RNA) where: Base-Base interactions energy: -53.515 where: short stacking energy: -52.479 Base-Backbone interact. energy: 0.932 local terms energy: -62.457193 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -367.157661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.157661 (E_RNA) where: Base-Base interactions energy: -241.701 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.319 local terms energy: -125.137924 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -344.703368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.703368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.703368 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.013 local terms energy: -123.427034 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -306.507176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.507176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.507176 (E_RNA) where: Base-Base interactions energy: -195.903 where: short stacking energy: -94.426 Base-Backbone interact. energy: 1.161 local terms energy: -111.764703 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -198.829560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.829560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.829560 (E_RNA) where: Base-Base interactions energy: -102.952 where: short stacking energy: -58.459 Base-Backbone interact. energy: -0.513 local terms energy: -95.364860 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -227.689154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.689154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.689154 (E_RNA) where: Base-Base interactions energy: -148.801 where: short stacking energy: -62.942 Base-Backbone interact. energy: 0.332 local terms energy: -79.220287 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -190.339057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.339057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.339057 (E_RNA) where: Base-Base interactions energy: -104.408 where: short stacking energy: -57.986 Base-Backbone interact. energy: -0.083 local terms energy: -85.848131 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -5.082 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -165.282025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.282025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.282025 (E_RNA) where: Base-Base interactions energy: -86.085 where: short stacking energy: -53.422 Base-Backbone interact. energy: -0.155 local terms energy: -79.042327 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -125.258809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.258809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.258809 (E_RNA) where: Base-Base interactions energy: -48.412 where: short stacking energy: -43.360 Base-Backbone interact. energy: 0.742 local terms energy: -77.589227 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -15.274 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: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -127.361353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.361353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.361353 (E_RNA) where: Base-Base interactions energy: -45.860 where: short stacking energy: -34.482 Base-Backbone interact. energy: 0.202 local terms energy: -81.703687 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -123.622361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.622361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.622361 (E_RNA) where: Base-Base interactions energy: -52.948 where: short stacking energy: -39.289 Base-Backbone interact. energy: -0.108 local terms energy: -70.565914 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -2.726 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: 11 Temperature: 0.900000 Total energy: -380.797780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.797780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.797780 (E_RNA) where: Base-Base interactions energy: -257.455 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.006 local terms energy: -123.337373 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -331.684722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.684722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.684722 (E_RNA) where: Base-Base interactions energy: -227.100 where: short stacking energy: -102.148 Base-Backbone interact. energy: 0.623 local terms energy: -105.208326 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -334.253596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.253596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.253596 (E_RNA) where: Base-Base interactions energy: -228.765 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.043 local terms energy: -105.445497 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -27.497 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: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -242.775604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.775604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.775604 (E_RNA) where: Base-Base interactions energy: -147.408 where: short stacking energy: -77.214 Base-Backbone interact. energy: -0.061 local terms energy: -95.307151 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -184.538705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.538705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.538705 (E_RNA) where: Base-Base interactions energy: -89.530 where: short stacking energy: -54.118 Base-Backbone interact. energy: -0.129 local terms energy: -94.880269 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -13.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -188.257709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.257709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.257709 (E_RNA) where: Base-Base interactions energy: -103.110 where: short stacking energy: -57.114 Base-Backbone interact. energy: -0.015 local terms energy: -85.132968 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -137.016249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.016249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.016249 (E_RNA) where: Base-Base interactions energy: -75.480 where: short stacking energy: -55.126 Base-Backbone interact. energy: -0.259 local terms energy: -61.277439 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -113.750169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.750169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.750169 (E_RNA) where: Base-Base interactions energy: -43.214 where: short stacking energy: -30.278 Base-Backbone interact. energy: -0.129 local terms energy: -70.407779 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -1.273 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: 11 Temperature: 1.300000 Total energy: -128.411631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.411631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.411631 (E_RNA) where: Base-Base interactions energy: -46.870 where: short stacking energy: -37.926 Base-Backbone interact. energy: -0.126 local terms energy: -81.416347 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -119.076943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.076943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.076943 (E_RNA) where: Base-Base interactions energy: -40.822 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.107 local terms energy: -78.147321 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: 2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -378.480861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.480861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.480861 (E_RNA) where: Base-Base interactions energy: -253.316 where: short stacking energy: -114.860 Base-Backbone interact. energy: -0.415 local terms energy: -124.749866 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -313.959812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.959812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.959812 (E_RNA) where: Base-Base interactions energy: -196.285 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.667 local terms energy: -117.008276 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -332.635324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.635324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.635324 (E_RNA) where: Base-Base interactions energy: -218.531 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.012 local terms energy: -114.092905 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -254.748042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.748042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.748042 (E_RNA) where: Base-Base interactions energy: -159.196 where: short stacking energy: -79.039 Base-Backbone interact. energy: -0.826 local terms energy: -94.725647 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -190.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.089152 (E_RNA) where: Base-Base interactions energy: -100.014 where: short stacking energy: -42.322 Base-Backbone interact. energy: 1.010 local terms energy: -91.084699 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -186.407820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.407820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.407820 (E_RNA) where: Base-Base interactions energy: -101.510 where: short stacking energy: -60.350 Base-Backbone interact. energy: -0.781 local terms energy: -84.116287 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -132.898202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.898202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.898202 (E_RNA) where: Base-Base interactions energy: -54.289 where: short stacking energy: -48.774 Base-Backbone interact. energy: -0.183 local terms energy: -78.426463 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -122.625729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.625729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.625729 (E_RNA) where: Base-Base interactions energy: -42.149 where: short stacking energy: -31.916 Base-Backbone interact. energy: 1.716 local terms energy: -82.192591 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -4.683 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -116.456181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.456181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.456181 (E_RNA) where: Base-Base interactions energy: -40.354 where: short stacking energy: -37.775 Base-Backbone interact. energy: -0.433 local terms energy: -75.669346 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -109.511342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.511342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.511342 (E_RNA) where: Base-Base interactions energy: -35.398 where: short stacking energy: -25.491 Base-Backbone interact. energy: 2.386 local terms energy: -76.499242 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -385.716542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.716542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.716542 (E_RNA) where: Base-Base interactions energy: -269.572 where: short stacking energy: -120.993 Base-Backbone interact. energy: -0.117 local terms energy: -116.027765 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -341.580948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.580948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.580948 (E_RNA) where: Base-Base interactions energy: -228.757 where: short stacking energy: -91.701 Base-Backbone interact. energy: -0.442 local terms energy: -112.382070 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -312.800139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800139 (E_RNA) where: Base-Base interactions energy: -193.991 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.000 local terms energy: -118.808723 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -31.198 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: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -242.658042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.658042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.658042 (E_RNA) where: Base-Base interactions energy: -139.275 where: short stacking energy: -72.423 Base-Backbone interact. energy: -0.737 local terms energy: -102.646567 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -20.225 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: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -201.222522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.222522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.222522 (E_RNA) where: Base-Base interactions energy: -115.662 where: short stacking energy: -63.616 Base-Backbone interact. energy: -0.051 local terms energy: -85.509410 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -186.463946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.463946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.463946 (E_RNA) where: Base-Base interactions energy: -99.865 where: short stacking energy: -55.017 Base-Backbone interact. energy: 1.735 local terms energy: -88.333353 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -121.779029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.779029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.779029 (E_RNA) where: Base-Base interactions energy: -44.686 where: short stacking energy: -43.875 Base-Backbone interact. energy: -0.670 local terms energy: -76.423065 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -5.145 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: 13 Temperature: 1.250000 Total energy: -129.479289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.479289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.479289 (E_RNA) where: Base-Base interactions energy: -50.035 where: short stacking energy: -45.325 Base-Backbone interact. energy: -0.296 local terms energy: -79.148619 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -0.576 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -121.811796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.811796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.811796 (E_RNA) where: Base-Base interactions energy: -42.159 where: short stacking energy: -42.159 Base-Backbone interact. energy: -0.181 local terms energy: -79.471772 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -110.945429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.945429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.945429 (E_RNA) where: Base-Base interactions energy: -33.667 where: short stacking energy: -30.049 Base-Backbone interact. energy: 3.008 local terms energy: -80.286105 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -395.100722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.100722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.100722 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.024 local terms energy: -127.832063 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -36.904 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: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -354.620895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.620895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.620895 (E_RNA) where: Base-Base interactions energy: -237.921 where: short stacking energy: -104.064 Base-Backbone interact. energy: -0.632 local terms energy: -116.068027 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -33.903 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: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -316.605470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.605470 (E_RNA) where: Base-Base interactions energy: -202.026 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.033 local terms energy: -114.546334 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -253.341710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.341710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.341710 (E_RNA) where: Base-Base interactions energy: -152.497 where: short stacking energy: -74.480 Base-Backbone interact. energy: 0.238 local terms energy: -101.083365 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -204.498871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.498871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.498871 (E_RNA) where: Base-Base interactions energy: -118.996 where: short stacking energy: -64.227 Base-Backbone interact. energy: -0.834 local terms energy: -84.668192 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -148.620520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.620520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.620520 (E_RNA) where: Base-Base interactions energy: -59.551 where: short stacking energy: -59.551 Base-Backbone interact. energy: 0.627 local terms energy: -89.697158 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -130.380420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.380420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.380420 (E_RNA) where: Base-Base interactions energy: -43.556 where: short stacking energy: -43.556 Base-Backbone interact. energy: -0.125 local terms energy: -86.699083 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -116.950307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.950307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.950307 (E_RNA) where: Base-Base interactions energy: -45.172 where: short stacking energy: -35.253 Base-Backbone interact. energy: -0.762 local terms energy: -71.016473 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -114.130882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.130882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.130882 (E_RNA) where: Base-Base interactions energy: -38.784 where: short stacking energy: -35.051 Base-Backbone interact. energy: 0.044 local terms energy: -75.390924 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -0.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -113.302667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.302667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.302667 (E_RNA) where: Base-Base interactions energy: -38.801 where: short stacking energy: -38.801 Base-Backbone interact. energy: -0.149 local terms energy: -74.352958 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -4.437 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: 15 Temperature: 0.900000 Total energy: -396.295563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.295563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.295563 (E_RNA) where: Base-Base interactions energy: -261.091 where: short stacking energy: -120.342 Base-Backbone interact. energy: -0.069 local terms energy: -135.135834 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -39.215 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: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -333.378722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.378722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.378722 (E_RNA) where: Base-Base interactions energy: -220.524 where: short stacking energy: -89.910 Base-Backbone interact. energy: -0.142 local terms energy: -112.713556 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -26.401 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -329.244646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.244646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.244646 (E_RNA) where: Base-Base interactions energy: -220.772 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.056 local terms energy: -108.416820 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -257.131970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.131970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.131970 (E_RNA) where: Base-Base interactions energy: -153.190 where: short stacking energy: -76.954 Base-Backbone interact. energy: -0.288 local terms energy: -103.654100 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -24.305 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: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -194.794418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.794418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.794418 (E_RNA) where: Base-Base interactions energy: -126.195 where: short stacking energy: -53.304 Base-Backbone interact. energy: -0.761 local terms energy: -67.838563 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -153.843466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.843466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.843466 (E_RNA) where: Base-Base interactions energy: -63.345 where: short stacking energy: -51.902 Base-Backbone interact. energy: -0.607 local terms energy: -89.890984 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -117.537490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.537490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.537490 (E_RNA) where: Base-Base interactions energy: -51.046 where: short stacking energy: -44.100 Base-Backbone interact. energy: -0.178 local terms energy: -66.313222 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -8.235 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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -123.562684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.562684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.562684 (E_RNA) where: Base-Base interactions energy: -55.913 where: short stacking energy: -47.876 Base-Backbone interact. energy: 1.319 local terms energy: -68.968135 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -124.595367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.595367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.595367 (E_RNA) where: Base-Base interactions energy: -41.617 where: short stacking energy: -41.617 Base-Backbone interact. energy: 0.820 local terms energy: -83.797654 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -106.581278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.581278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.581278 (E_RNA) where: Base-Base interactions energy: -41.661 where: short stacking energy: -17.572 Base-Backbone interact. energy: -0.582 local terms energy: -64.337675 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: 8.056 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: 16 Temperature: 0.900000 Total energy: -386.026134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.026134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.026134 (E_RNA) where: Base-Base interactions energy: -258.974 where: short stacking energy: -117.262 Base-Backbone interact. energy: 0.503 local terms energy: -127.555115 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -37.637 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -325.385020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.385020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.385020 (E_RNA) where: Base-Base interactions energy: -218.232 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.453 local terms energy: -106.700505 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -24.786 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -347.600070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.600070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.600070 (E_RNA) where: Base-Base interactions energy: -238.720 where: short stacking energy: -103.049 Base-Backbone interact. energy: 0.912 local terms energy: -109.792432 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -239.850555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.850555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.850555 (E_RNA) where: Base-Base interactions energy: -147.020 where: short stacking energy: -79.624 Base-Backbone interact. energy: -1.439 local terms energy: -91.392325 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -25.108 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: 16 Temperature: 1.100000 Total energy: -154.244003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.244003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.244003 (E_RNA) where: Base-Base interactions energy: -77.881 where: short stacking energy: -48.943 Base-Backbone interact. energy: 1.090 local terms energy: -77.453406 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -154.325854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.325854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.325854 (E_RNA) where: Base-Base interactions energy: -77.689 where: short stacking energy: -46.024 Base-Backbone interact. energy: -0.066 local terms energy: -76.570721 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -12.502 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: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -123.866272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.866272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.866272 (E_RNA) where: Base-Base interactions energy: -49.292 where: short stacking energy: -43.346 Base-Backbone interact. energy: -0.213 local terms energy: -74.361292 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -117.986786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.986786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.986786 (E_RNA) where: Base-Base interactions energy: -37.728 where: short stacking energy: -30.298 Base-Backbone interact. energy: -0.215 local terms energy: -80.043483 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -116.547420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.547420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.547420 (E_RNA) where: Base-Base interactions energy: -40.303 where: short stacking energy: -39.401 Base-Backbone interact. energy: 0.786 local terms energy: -77.029634 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: 0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -98.400143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.400143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.400143 (E_RNA) where: Base-Base interactions energy: -29.458 where: short stacking energy: -21.381 Base-Backbone interact. energy: -0.046 local terms energy: -68.895597 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: 4.334 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: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -391.833987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.833987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.833987 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -119.296 Base-Backbone interact. energy: -0.646 local terms energy: -127.277638 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -347.011952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.011952 (E_RNA) where: Base-Base interactions energy: -229.195 where: short stacking energy: -103.167 Base-Backbone interact. energy: -0.389 local terms energy: -117.428410 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -318.428060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.428060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.428060 (E_RNA) where: Base-Base interactions energy: -210.503 where: short stacking energy: -97.224 Base-Backbone interact. energy: -0.174 local terms energy: -107.750755 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -30.689 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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -255.724888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.724888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.724888 (E_RNA) where: Base-Base interactions energy: -157.128 where: short stacking energy: -76.602 Base-Backbone interact. energy: -0.678 local terms energy: -97.918654 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -17.707 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: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -215.559195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.559195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.559195 (E_RNA) where: Base-Base interactions energy: -120.327 where: short stacking energy: -68.451 Base-Backbone interact. energy: 0.171 local terms energy: -95.403562 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -161.778377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.778377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.778377 (E_RNA) where: Base-Base interactions energy: -71.248 where: short stacking energy: -47.326 Base-Backbone interact. energy: -0.452 local terms energy: -90.077738 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -122.093497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.093497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.093497 (E_RNA) where: Base-Base interactions energy: -50.054 where: short stacking energy: -35.132 Base-Backbone interact. energy: -0.344 local terms energy: -71.695467 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -125.257611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.257611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.257611 (E_RNA) where: Base-Base interactions energy: -48.545 where: short stacking energy: -46.807 Base-Backbone interact. energy: -0.083 local terms energy: -76.629761 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -6.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -110.904931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.904931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.904931 (E_RNA) where: Base-Base interactions energy: -36.824 where: short stacking energy: -34.131 Base-Backbone interact. energy: -0.398 local terms energy: -73.683166 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -118.801616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.801616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.801616 (E_RNA) where: Base-Base interactions energy: -56.537 where: short stacking energy: -43.439 Base-Backbone interact. energy: -0.449 local terms energy: -61.815698 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -7.385 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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -401.598756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.598756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.598756 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.001 local terms energy: -129.663250 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -359.390469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.390469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.390469 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.280 local terms energy: -108.937649 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -33.391 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: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -332.551153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.551153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.551153 (E_RNA) where: Base-Base interactions energy: -227.969 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.025 local terms energy: -104.557206 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -247.733724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.733724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.733724 (E_RNA) where: Base-Base interactions energy: -154.980 where: short stacking energy: -76.932 Base-Backbone interact. energy: -1.253 local terms energy: -91.500711 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -218.705479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.705479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.705479 (E_RNA) where: Base-Base interactions energy: -116.611 where: short stacking energy: -68.721 Base-Backbone interact. energy: 0.020 local terms energy: -102.113920 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -176.811321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.811321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.811321 (E_RNA) where: Base-Base interactions energy: -98.159 where: short stacking energy: -47.304 Base-Backbone interact. energy: 1.813 local terms energy: -80.465142 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -15.975 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: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -133.982634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.982634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.982634 (E_RNA) where: Base-Base interactions energy: -50.297 where: short stacking energy: -48.269 Base-Backbone interact. energy: -1.093 local terms energy: -82.592990 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -138.079486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.079486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.079486 (E_RNA) where: Base-Base interactions energy: -71.265 where: short stacking energy: -36.744 Base-Backbone interact. energy: -0.401 local terms energy: -66.413012 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -7.214 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -159.519952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.519952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.519952 (E_RNA) where: Base-Base interactions energy: -78.438 where: short stacking energy: -38.822 Base-Backbone interact. energy: -0.232 local terms energy: -80.849404 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -106.618187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.618187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.618187 (E_RNA) where: Base-Base interactions energy: -36.240 where: short stacking energy: -28.463 Base-Backbone interact. energy: -0.091 local terms energy: -70.287240 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: 3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -395.356555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.356555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.356555 (E_RNA) where: Base-Base interactions energy: -276.431 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.002 local terms energy: -118.923687 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -10.381 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -348.159433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.159433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.159433 (E_RNA) where: Base-Base interactions energy: -233.421 where: short stacking energy: -103.010 Base-Backbone interact. energy: -2.417 local terms energy: -112.321429 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -366.753230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.753230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.753230 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.516 local terms energy: -113.031917 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -33.448 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: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -226.551923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.551923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.551923 (E_RNA) where: Base-Base interactions energy: -134.694 where: short stacking energy: -73.642 Base-Backbone interact. energy: -1.818 local terms energy: -90.039331 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -17.304 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: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -236.501576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.501576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.501576 (E_RNA) where: Base-Base interactions energy: -130.883 where: short stacking energy: -74.527 Base-Backbone interact. energy: 0.549 local terms energy: -106.167690 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -205.517306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.517306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.517306 (E_RNA) where: Base-Base interactions energy: -115.272 where: short stacking energy: -62.090 Base-Backbone interact. energy: -0.060 local terms energy: -90.185303 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -148.796144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.796144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.796144 (E_RNA) where: Base-Base interactions energy: -69.892 where: short stacking energy: -58.005 Base-Backbone interact. energy: -0.114 local terms energy: -78.789588 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -143.652176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.652176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.652176 (E_RNA) where: Base-Base interactions energy: -60.361 where: short stacking energy: -53.936 Base-Backbone interact. energy: -0.816 local terms energy: -82.474801 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -115.356059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.356059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.356059 (E_RNA) where: Base-Base interactions energy: -41.777 where: short stacking energy: -30.143 Base-Backbone interact. energy: -0.172 local terms energy: -73.407432 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -106.669882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.669882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.669882 (E_RNA) where: Base-Base interactions energy: -40.127 where: short stacking energy: -31.202 Base-Backbone interact. energy: -1.047 local terms energy: -65.495721 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: 2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -389.882892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.882892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.882892 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -122.312 Base-Backbone interact. energy: -0.324 local terms energy: -127.169363 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -38.162 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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -335.197960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.197960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.197960 (E_RNA) where: Base-Base interactions energy: -230.944 where: short stacking energy: -99.306 Base-Backbone interact. energy: -0.092 local terms energy: -104.161851 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -32.156 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: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -379.471642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.471642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471642 (E_RNA) where: Base-Base interactions energy: -258.433 where: short stacking energy: -110.669 Base-Backbone interact. energy: 2.480 local terms energy: -123.517928 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.714 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: 20 Temperature: 1.050000 Total energy: -258.553397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.553397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.553397 (E_RNA) where: Base-Base interactions energy: -159.008 where: short stacking energy: -84.305 Base-Backbone interact. energy: -0.135 local terms energy: -99.409720 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -20.024 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: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -237.079177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.079177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.079177 (E_RNA) where: Base-Base interactions energy: -145.025 where: short stacking energy: -85.510 Base-Backbone interact. energy: -0.110 local terms energy: -91.944195 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -204.908668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.908668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.908668 (E_RNA) where: Base-Base interactions energy: -117.946 where: short stacking energy: -52.605 Base-Backbone interact. energy: -1.881 local terms energy: -85.081935 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -148.997417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.997417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.997417 (E_RNA) where: Base-Base interactions energy: -62.263 where: short stacking energy: -46.693 Base-Backbone interact. energy: -1.263 local terms energy: -85.471323 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -8.048 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: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -122.674736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.674736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.674736 (E_RNA) where: Base-Base interactions energy: -52.021 where: short stacking energy: -34.495 Base-Backbone interact. energy: 0.151 local terms energy: -70.804985 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -115.101575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.101575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.101575 (E_RNA) where: Base-Base interactions energy: -47.140 where: short stacking energy: -33.834 Base-Backbone interact. energy: -0.724 local terms energy: -67.237179 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -6.564 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -108.518926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.518926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.518926 (E_RNA) where: Base-Base interactions energy: -44.171 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.300 local terms energy: -64.048240 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -401.286863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.286863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.286863 (E_RNA) where: Base-Base interactions energy: -278.738 where: short stacking energy: -122.768 Base-Backbone interact. energy: -0.242 local terms energy: -122.306931 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -388.459626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.459626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.459626 (E_RNA) where: Base-Base interactions energy: -263.090 where: short stacking energy: -119.950 Base-Backbone interact. energy: 1.820 local terms energy: -127.189866 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -330.871641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.871641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.871641 (E_RNA) where: Base-Base interactions energy: -221.012 where: short stacking energy: -98.750 Base-Backbone interact. energy: 1.124 local terms energy: -110.983933 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -31.187 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: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -205.305604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.305604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.305604 (E_RNA) where: Base-Base interactions energy: -113.015 where: short stacking energy: -55.281 Base-Backbone interact. energy: -0.265 local terms energy: -92.026287 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -13.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -244.378533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.378533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.378533 (E_RNA) where: Base-Base interactions energy: -147.938 where: short stacking energy: -63.151 Base-Backbone interact. energy: -0.051 local terms energy: -96.390190 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -222.334589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.334589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.334589 (E_RNA) where: Base-Base interactions energy: -141.135 where: short stacking energy: -74.978 Base-Backbone interact. energy: -1.513 local terms energy: -79.686424 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -18.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -215.085414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.085414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.085414 (E_RNA) where: Base-Base interactions energy: -122.227 where: short stacking energy: -66.233 Base-Backbone interact. energy: -0.091 local terms energy: -92.766755 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -115.341103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.341103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.341103 (E_RNA) where: Base-Base interactions energy: -52.948 where: short stacking energy: -46.774 Base-Backbone interact. energy: -0.589 local terms energy: -61.804281 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -113.869161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.869161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.869161 (E_RNA) where: Base-Base interactions energy: -38.418 where: short stacking energy: -22.747 Base-Backbone interact. energy: -0.628 local terms energy: -74.823518 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -1.911 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: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -106.803210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.803210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.803210 (E_RNA) where: Base-Base interactions energy: -42.277 where: short stacking energy: -42.277 Base-Backbone interact. energy: 0.080 local terms energy: -64.606478 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: 1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -399.396970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.396970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.396970 (E_RNA) where: Base-Base interactions energy: -267.751 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.011 local terms energy: -131.634654 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -387.365219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.365219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.365219 (E_RNA) where: Base-Base interactions energy: -264.453 where: short stacking energy: -114.985 Base-Backbone interact. energy: -0.005 local terms energy: -122.907956 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -333.548254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.548254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.548254 (E_RNA) where: Base-Base interactions energy: -209.193 where: short stacking energy: -94.881 Base-Backbone interact. energy: -0.073 local terms energy: -124.281865 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -13.140 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: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -209.028203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.028203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.028203 (E_RNA) where: Base-Base interactions energy: -119.908 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.151 local terms energy: -88.969986 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -237.422724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.422724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.422724 (E_RNA) where: Base-Base interactions energy: -147.645 where: short stacking energy: -75.539 Base-Backbone interact. energy: 0.362 local terms energy: -90.139545 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -16.955 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: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -220.913690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.913690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.913690 (E_RNA) where: Base-Base interactions energy: -131.299 where: short stacking energy: -75.869 Base-Backbone interact. energy: -0.257 local terms energy: -89.357166 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -233.845247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.845247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.845247 (E_RNA) where: Base-Base interactions energy: -143.140 where: short stacking energy: -59.975 Base-Backbone interact. energy: -0.271 local terms energy: -90.434363 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -140.813366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.813366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.813366 (E_RNA) where: Base-Base interactions energy: -49.114 where: short stacking energy: -43.529 Base-Backbone interact. energy: -1.236 local terms energy: -90.464096 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -126.501012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.501012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.501012 (E_RNA) where: Base-Base interactions energy: -69.239 where: short stacking energy: -45.909 Base-Backbone interact. energy: -0.427 local terms energy: -56.835009 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -4.359 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -111.459846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.459846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.459846 (E_RNA) where: Base-Base interactions energy: -35.053 where: short stacking energy: -35.053 Base-Backbone interact. energy: -0.025 local terms energy: -76.381335 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -395.025140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.025140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.025140 (E_RNA) where: Base-Base interactions energy: -265.281 where: short stacking energy: -125.951 Base-Backbone interact. energy: -0.648 local terms energy: -129.095641 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -387.898208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.898208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.898208 (E_RNA) where: Base-Base interactions energy: -263.388 where: short stacking energy: -113.244 Base-Backbone interact. energy: -0.025 local terms energy: -124.485698 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -337.640301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.640301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.640301 (E_RNA) where: Base-Base interactions energy: -218.818 where: short stacking energy: -106.751 Base-Backbone interact. energy: -0.493 local terms energy: -118.329793 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -30.760 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: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -252.979907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.979907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.979907 (E_RNA) where: Base-Base interactions energy: -163.040 where: short stacking energy: -79.960 Base-Backbone interact. energy: -0.060 local terms energy: -89.880247 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -14.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -195.361984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.361984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.361984 (E_RNA) where: Base-Base interactions energy: -99.927 where: short stacking energy: -63.349 Base-Backbone interact. energy: -1.199 local terms energy: -94.235765 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -11.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -236.428304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.428304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.428304 (E_RNA) where: Base-Base interactions energy: -144.633 where: short stacking energy: -60.988 Base-Backbone interact. energy: -0.701 local terms energy: -91.094663 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -14.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -184.617973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.617973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.617973 (E_RNA) where: Base-Base interactions energy: -102.601 where: short stacking energy: -48.308 Base-Backbone interact. energy: -0.165 local terms energy: -81.851783 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -6.146 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: 23 Temperature: 1.250000 Total energy: -122.023472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.023472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.023472 (E_RNA) where: Base-Base interactions energy: -53.483 where: short stacking energy: -53.483 Base-Backbone interact. energy: -0.278 local terms energy: -68.261877 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -5.884 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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -141.803737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.803737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.803737 (E_RNA) where: Base-Base interactions energy: -60.544 where: short stacking energy: -33.676 Base-Backbone interact. energy: -0.388 local terms energy: -80.871426 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: 0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -105.864705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.864705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.864705 (E_RNA) where: Base-Base interactions energy: -31.875 where: short stacking energy: -25.684 Base-Backbone interact. energy: -0.567 local terms energy: -73.422393 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -14.381 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: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -394.876583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.876583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.876583 (E_RNA) where: Base-Base interactions energy: -263.846 where: short stacking energy: -119.878 Base-Backbone interact. energy: -0.660 local terms energy: -130.371401 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -39.160 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: 24 Temperature: 0.950000 Total energy: -381.747915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.747915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.747915 (E_RNA) where: Base-Base interactions energy: -257.232 where: short stacking energy: -119.538 Base-Backbone interact. energy: -0.042 local terms energy: -124.473790 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -337.284546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.284546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.284546 (E_RNA) where: Base-Base interactions energy: -238.720 where: short stacking energy: -96.623 Base-Backbone interact. energy: -0.463 local terms energy: -98.100890 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -242.156676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.156676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.156676 (E_RNA) where: Base-Base interactions energy: -144.597 where: short stacking energy: -73.492 Base-Backbone interact. energy: -0.265 local terms energy: -97.295515 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -227.252933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.252933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.252933 (E_RNA) where: Base-Base interactions energy: -130.126 where: short stacking energy: -60.771 Base-Backbone interact. energy: -0.060 local terms energy: -97.066227 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -14.708 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: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -191.822923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.822923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.822923 (E_RNA) where: Base-Base interactions energy: -99.163 where: short stacking energy: -65.499 Base-Backbone interact. energy: -0.784 local terms energy: -91.876071 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -233.810218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.810218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.810218 (E_RNA) where: Base-Base interactions energy: -134.085 where: short stacking energy: -75.044 Base-Backbone interact. energy: -0.281 local terms energy: -99.443685 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -22.849 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: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -118.132540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.132540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.132540 (E_RNA) where: Base-Base interactions energy: -49.827 where: short stacking energy: -37.040 Base-Backbone interact. energy: -0.781 local terms energy: -67.525092 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: 1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -113.017928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.017928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.017928 (E_RNA) where: Base-Base interactions energy: -36.806 where: short stacking energy: -25.211 Base-Backbone interact. energy: -0.232 local terms energy: -75.979413 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -12.726 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: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -107.918570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.918570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.918570 (E_RNA) where: Base-Base interactions energy: -37.925 where: short stacking energy: -31.584 Base-Backbone interact. energy: 0.629 local terms energy: -70.622466 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -400.955449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.955449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.955449 (E_RNA) where: Base-Base interactions energy: -268.739 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.058 local terms energy: -132.158675 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -383.228768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.228768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.228768 (E_RNA) where: Base-Base interactions energy: -264.782 where: short stacking energy: -115.222 Base-Backbone interact. energy: 1.115 local terms energy: -119.561179 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -36.388 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -353.304070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.304070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.304070 (E_RNA) where: Base-Base interactions energy: -239.377 where: short stacking energy: -98.025 Base-Backbone interact. energy: -0.028 local terms energy: -113.899250 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -16.902 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: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -313.406837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.406837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.406837 (E_RNA) where: Base-Base interactions energy: -212.292 where: short stacking energy: -89.494 Base-Backbone interact. energy: -0.031 local terms energy: -101.083990 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -228.809389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.809389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.809389 (E_RNA) where: Base-Base interactions energy: -133.098 where: short stacking energy: -64.254 Base-Backbone interact. energy: -0.311 local terms energy: -95.399836 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -210.501613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.501613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.501613 (E_RNA) where: Base-Base interactions energy: -109.498 where: short stacking energy: -66.748 Base-Backbone interact. energy: -0.006 local terms energy: -100.997288 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -180.730314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.730314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.730314 (E_RNA) where: Base-Base interactions energy: -95.392 where: short stacking energy: -44.066 Base-Backbone interact. energy: -0.432 local terms energy: -84.907129 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -122.650060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.650060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.650060 (E_RNA) where: Base-Base interactions energy: -46.574 where: short stacking energy: -39.468 Base-Backbone interact. energy: -0.155 local terms energy: -75.921138 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -110.990570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.990570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.990570 (E_RNA) where: Base-Base interactions energy: -42.719 where: short stacking energy: -31.348 Base-Backbone interact. energy: -1.083 local terms energy: -67.189226 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: 0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -106.917923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.917923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.917923 (E_RNA) where: Base-Base interactions energy: -31.223 where: short stacking energy: -31.223 Base-Backbone interact. energy: -0.200 local terms energy: -75.494779 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -397.146773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.146773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.146773 (E_RNA) where: Base-Base interactions energy: -265.057 where: short stacking energy: -119.341 Base-Backbone interact. energy: -0.345 local terms energy: -131.745092 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -385.918715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.918715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.918715 (E_RNA) where: Base-Base interactions energy: -261.714 where: short stacking energy: -117.306 Base-Backbone interact. energy: -0.493 local terms energy: -123.711717 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -370.809017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.809017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.809017 (E_RNA) where: Base-Base interactions energy: -253.640 where: short stacking energy: -105.820 Base-Backbone interact. energy: -1.103 local terms energy: -116.066061 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -319.449600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.449600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.449600 (E_RNA) where: Base-Base interactions energy: -213.246 where: short stacking energy: -98.317 Base-Backbone interact. energy: -0.537 local terms energy: -105.666175 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -241.292637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.292637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.292637 (E_RNA) where: Base-Base interactions energy: -138.120 where: short stacking energy: -73.823 Base-Backbone interact. energy: -0.108 local terms energy: -103.064397 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -20.806 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: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -199.311944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.311944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.311944 (E_RNA) where: Base-Base interactions energy: -126.286 where: short stacking energy: -68.420 Base-Backbone interact. energy: -0.531 local terms energy: -72.495115 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -186.006392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.006392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.006392 (E_RNA) where: Base-Base interactions energy: -105.560 where: short stacking energy: -65.377 Base-Backbone interact. energy: 0.318 local terms energy: -80.763962 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -10.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -125.664419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.664419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.664419 (E_RNA) where: Base-Base interactions energy: -58.342 where: short stacking energy: -58.342 Base-Backbone interact. energy: -0.364 local terms energy: -66.958731 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -9.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -113.513689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.513689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.513689 (E_RNA) where: Base-Base interactions energy: -37.380 where: short stacking energy: -37.380 Base-Backbone interact. energy: -1.631 local terms energy: -74.503001 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -107.826293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.826293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.826293 (E_RNA) where: Base-Base interactions energy: -37.902 where: short stacking energy: -37.902 Base-Backbone interact. energy: -0.243 local terms energy: -69.681567 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -392.402574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.402574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.402574 (E_RNA) where: Base-Base interactions energy: -265.237 where: short stacking energy: -119.989 Base-Backbone interact. energy: 1.776 local terms energy: -128.940793 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -386.127587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.127587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.127587 (E_RNA) where: Base-Base interactions energy: -264.116 where: short stacking energy: -111.713 Base-Backbone interact. energy: -0.001 local terms energy: -122.011100 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -381.445983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.445983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.445983 (E_RNA) where: Base-Base interactions energy: -264.150 where: short stacking energy: -118.916 Base-Backbone interact. energy: -0.045 local terms energy: -117.250934 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -34.818 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -320.780218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.780218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.780218 (E_RNA) where: Base-Base interactions energy: -212.698 where: short stacking energy: -99.042 Base-Backbone interact. energy: -0.090 local terms energy: -107.992145 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -228.072042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.072042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.072042 (E_RNA) where: Base-Base interactions energy: -137.844 where: short stacking energy: -75.191 Base-Backbone interact. energy: 1.302 local terms energy: -91.529793 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -209.879878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.879878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.879878 (E_RNA) where: Base-Base interactions energy: -122.995 where: short stacking energy: -82.462 Base-Backbone interact. energy: -0.011 local terms energy: -86.873458 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -13.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -218.389617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.389617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.389617 (E_RNA) where: Base-Base interactions energy: -122.649 where: short stacking energy: -65.705 Base-Backbone interact. energy: -0.200 local terms energy: -95.540158 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -15.307 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: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -134.122051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.122051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.122051 (E_RNA) where: Base-Base interactions energy: -50.678 where: short stacking energy: -36.356 Base-Backbone interact. energy: 3.149 local terms energy: -86.593567 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -131.830855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.830855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.830855 (E_RNA) where: Base-Base interactions energy: -54.624 where: short stacking energy: -37.791 Base-Backbone interact. energy: 1.319 local terms energy: -78.525713 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -107.075884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.075884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.075884 (E_RNA) where: Base-Base interactions energy: -38.451 where: short stacking energy: -31.755 Base-Backbone interact. energy: -0.630 local terms energy: -67.995336 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: 3.717 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: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -400.732255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.732255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.732255 (E_RNA) where: Base-Base interactions energy: -271.170 where: short stacking energy: -122.979 Base-Backbone interact. energy: -0.617 local terms energy: -128.945932 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -34.238 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: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -385.541107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.541107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.541107 (E_RNA) where: Base-Base interactions energy: -268.631 where: short stacking energy: -118.232 Base-Backbone interact. energy: -0.489 local terms energy: -116.420755 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -15.431 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: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -392.185828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.185828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.185828 (E_RNA) where: Base-Base interactions energy: -267.143 where: short stacking energy: -117.163 Base-Backbone interact. energy: -0.000 local terms energy: -125.042688 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -35.622 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: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -314.708714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.708714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.708714 (E_RNA) where: Base-Base interactions energy: -215.823 where: short stacking energy: -94.517 Base-Backbone interact. energy: -0.163 local terms energy: -98.723221 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -232.001266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.001266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.001266 (E_RNA) where: Base-Base interactions energy: -141.150 where: short stacking energy: -79.933 Base-Backbone interact. energy: -0.093 local terms energy: -90.758456 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -219.070022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.070022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.070022 (E_RNA) where: Base-Base interactions energy: -129.357 where: short stacking energy: -58.311 Base-Backbone interact. energy: -1.487 local terms energy: -88.225986 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -188.063128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.063128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.063128 (E_RNA) where: Base-Base interactions energy: -101.929 where: short stacking energy: -53.883 Base-Backbone interact. energy: -0.326 local terms energy: -85.807244 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -10.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -119.088382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.088382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.088382 (E_RNA) where: Base-Base interactions energy: -48.219 where: short stacking energy: -41.597 Base-Backbone interact. energy: -0.312 local terms energy: -70.558292 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -113.284650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.284650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.284650 (E_RNA) where: Base-Base interactions energy: -47.942 where: short stacking energy: -37.634 Base-Backbone interact. energy: -0.672 local terms energy: -64.670988 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -2.711 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: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -112.936229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.936229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.936229 (E_RNA) where: Base-Base interactions energy: -48.273 where: short stacking energy: -48.626 Base-Backbone interact. energy: -0.200 local terms energy: -64.462618 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -9.923 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: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -386.729433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.729433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.729433 (E_RNA) where: Base-Base interactions energy: -252.996 where: short stacking energy: -116.351 Base-Backbone interact. energy: -0.106 local terms energy: -133.626710 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -37.057 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: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -378.976290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.976290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.976290 (E_RNA) where: Base-Base interactions energy: -260.201 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.009 local terms energy: -118.766696 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -381.462393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.462393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.462393 (E_RNA) where: Base-Base interactions energy: -253.077 where: short stacking energy: -113.521 Base-Backbone interact. energy: -0.002 local terms energy: -128.383518 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -36.014 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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -314.822182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.822182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.822182 (E_RNA) where: Base-Base interactions energy: -206.889 where: short stacking energy: -80.420 Base-Backbone interact. energy: -0.242 local terms energy: -107.691166 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -233.510557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.510557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.510557 (E_RNA) where: Base-Base interactions energy: -141.540 where: short stacking energy: -71.901 Base-Backbone interact. energy: -0.278 local terms energy: -91.692734 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -200.101400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.101400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.101400 (E_RNA) where: Base-Base interactions energy: -105.189 where: short stacking energy: -61.993 Base-Backbone interact. energy: -0.279 local terms energy: -94.634058 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -184.071498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.071498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.071498 (E_RNA) where: Base-Base interactions energy: -94.166 where: short stacking energy: -55.844 Base-Backbone interact. energy: -0.376 local terms energy: -89.528997 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -124.900791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.900791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.900791 (E_RNA) where: Base-Base interactions energy: -55.929 where: short stacking energy: -33.072 Base-Backbone interact. energy: -0.819 local terms energy: -68.153007 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -12.692 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -119.735948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.735948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.735948 (E_RNA) where: Base-Base interactions energy: -52.438 where: short stacking energy: -33.912 Base-Backbone interact. energy: -0.987 local terms energy: -66.310996 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -112.447140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.447140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.447140 (E_RNA) where: Base-Base interactions energy: -47.297 where: short stacking energy: -41.769 Base-Backbone interact. energy: 1.585 local terms energy: -66.734735 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: 1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -389.625993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.625993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.625993 (E_RNA) where: Base-Base interactions energy: -259.926 where: short stacking energy: -116.077 Base-Backbone interact. energy: -0.732 local terms energy: -128.967594 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -379.944236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.944236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.944236 (E_RNA) where: Base-Base interactions energy: -266.232 where: short stacking energy: -117.138 Base-Backbone interact. energy: -0.002 local terms energy: -113.709521 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -386.524815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.524815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.524815 (E_RNA) where: Base-Base interactions energy: -258.241 where: short stacking energy: -121.135 Base-Backbone interact. energy: -0.012 local terms energy: -128.272472 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -306.973945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.973945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.973945 (E_RNA) where: Base-Base interactions energy: -197.950 where: short stacking energy: -83.687 Base-Backbone interact. energy: -0.248 local terms energy: -108.776012 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -217.533316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.533316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.533316 (E_RNA) where: Base-Base interactions energy: -133.030 where: short stacking energy: -76.800 Base-Backbone interact. energy: 1.379 local terms energy: -85.882241 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -201.431998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.431998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.431998 (E_RNA) where: Base-Base interactions energy: -119.596 where: short stacking energy: -72.522 Base-Backbone interact. energy: -0.195 local terms energy: -81.640850 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -188.538494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.538494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.538494 (E_RNA) where: Base-Base interactions energy: -101.321 where: short stacking energy: -45.249 Base-Backbone interact. energy: -1.235 local terms energy: -85.983169 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -150.320468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.320468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.320468 (E_RNA) where: Base-Base interactions energy: -75.417 where: short stacking energy: -53.935 Base-Backbone interact. energy: 0.886 local terms energy: -75.789868 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -112.397762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.397762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.397762 (E_RNA) where: Base-Base interactions energy: -44.601 where: short stacking energy: -28.629 Base-Backbone interact. energy: 0.717 local terms energy: -68.513901 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -112.894652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.894652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.894652 (E_RNA) where: Base-Base interactions energy: -40.242 where: short stacking energy: -23.504 Base-Backbone interact. energy: -0.273 local terms energy: -72.379687 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -1.735 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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -390.134464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.134464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.134464 (E_RNA) where: Base-Base interactions energy: -259.382 where: short stacking energy: -114.154 Base-Backbone interact. energy: -0.610 local terms energy: -130.143034 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -38.448 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: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -391.985043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.985043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.985043 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -117.672 Base-Backbone interact. energy: -0.013 local terms energy: -129.582361 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -376.149783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.149783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.149783 (E_RNA) where: Base-Base interactions energy: -261.423 where: short stacking energy: -117.261 Base-Backbone interact. energy: -0.025 local terms energy: -114.701644 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -34.935 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: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -298.611823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.611823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.611823 (E_RNA) where: Base-Base interactions energy: -192.947 where: short stacking energy: -88.169 Base-Backbone interact. energy: -0.134 local terms energy: -105.531608 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -15.284 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: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -248.053982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.053982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.053982 (E_RNA) where: Base-Base interactions energy: -156.258 where: short stacking energy: -81.918 Base-Backbone interact. energy: -0.110 local terms energy: -91.686198 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -208.462625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.462625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.462625 (E_RNA) where: Base-Base interactions energy: -116.976 where: short stacking energy: -69.531 Base-Backbone interact. energy: 0.493 local terms energy: -91.979402 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -195.407392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.407392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.407392 (E_RNA) where: Base-Base interactions energy: -111.843 where: short stacking energy: -57.649 Base-Backbone interact. energy: 0.085 local terms energy: -83.648902 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -120.163505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.163505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.163505 (E_RNA) where: Base-Base interactions energy: -47.010 where: short stacking energy: -30.964 Base-Backbone interact. energy: -0.137 local terms energy: -73.016395 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: 1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -118.770266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.770266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.770266 (E_RNA) where: Base-Base interactions energy: -39.836 where: short stacking energy: -31.390 Base-Backbone interact. energy: 1.469 local terms energy: -80.403485 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -109.065409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.065409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.065409 (E_RNA) where: Base-Base interactions energy: -46.681 where: short stacking energy: -30.189 Base-Backbone interact. energy: -1.604 local terms energy: -60.780410 where: bonds (distance) C4'-P energy: -10.056 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: 4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -395.133086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.133086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.133086 (E_RNA) where: Base-Base interactions energy: -273.067 where: short stacking energy: -125.417 Base-Backbone interact. energy: -0.000 local terms energy: -122.065796 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -37.590 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -385.909739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.909739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.909739 (E_RNA) where: Base-Base interactions energy: -261.555 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.003 local terms energy: -124.352543 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -18.321 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: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -380.931200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.931200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.931200 (E_RNA) where: Base-Base interactions energy: -254.946 where: short stacking energy: -119.835 Base-Backbone interact. energy: -0.037 local terms energy: -125.947979 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -36.572 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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -302.037794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.037794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.037794 (E_RNA) where: Base-Base interactions energy: -203.314 where: short stacking energy: -84.928 Base-Backbone interact. energy: -1.029 local terms energy: -97.694335 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -15.598 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: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -211.368217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.368217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.368217 (E_RNA) where: Base-Base interactions energy: -115.853 where: short stacking energy: -65.825 Base-Backbone interact. energy: -1.594 local terms energy: -93.921090 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -182.864378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.864378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.864378 (E_RNA) where: Base-Base interactions energy: -91.234 where: short stacking energy: -56.139 Base-Backbone interact. energy: -0.131 local terms energy: -91.499026 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -12.596 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: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -189.118272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.118272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.118272 (E_RNA) where: Base-Base interactions energy: -117.052 where: short stacking energy: -53.519 Base-Backbone interact. energy: -0.473 local terms energy: -71.592606 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -7.484 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: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -124.759504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.759504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.759504 (E_RNA) where: Base-Base interactions energy: -56.465 where: short stacking energy: -42.497 Base-Backbone interact. energy: 0.402 local terms energy: -68.697407 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: 2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -122.052339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.052339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.052339 (E_RNA) where: Base-Base interactions energy: -50.317 where: short stacking energy: -50.317 Base-Backbone interact. energy: 0.111 local terms energy: -71.846708 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -3.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -109.592135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.592135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.592135 (E_RNA) where: Base-Base interactions energy: -47.897 where: short stacking energy: -26.477 Base-Backbone interact. energy: 0.907 local terms energy: -62.602280 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: 5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -393.242054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.242054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.242054 (E_RNA) where: Base-Base interactions energy: -265.414 where: short stacking energy: -113.996 Base-Backbone interact. energy: -0.413 local terms energy: -127.414383 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -393.810316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.810316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.810316 (E_RNA) where: Base-Base interactions energy: -272.864 where: short stacking energy: -122.997 Base-Backbone interact. energy: 0.721 local terms energy: -121.667028 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -36.256 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: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -382.013532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.013532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.013532 (E_RNA) where: Base-Base interactions energy: -261.496 where: short stacking energy: -119.851 Base-Backbone interact. energy: -0.044 local terms energy: -120.473177 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -304.460724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.460724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.460724 (E_RNA) where: Base-Base interactions energy: -200.809 where: short stacking energy: -83.241 Base-Backbone interact. energy: -0.154 local terms energy: -103.498318 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -222.170512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.170512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.170512 (E_RNA) where: Base-Base interactions energy: -128.599 where: short stacking energy: -63.185 Base-Backbone interact. energy: -0.546 local terms energy: -93.024897 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -15.626 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: 33 Temperature: 1.150000 Total energy: -176.044851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.044851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.044851 (E_RNA) where: Base-Base interactions energy: -103.074 where: short stacking energy: -51.440 Base-Backbone interact. energy: -0.204 local terms energy: -72.766192 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -9.164 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: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -180.838614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.838614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.838614 (E_RNA) where: Base-Base interactions energy: -90.603 where: short stacking energy: -51.813 Base-Backbone interact. energy: -0.808 local terms energy: -89.428399 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -9.646 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: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -127.156038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.156038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.156038 (E_RNA) where: Base-Base interactions energy: -51.813 where: short stacking energy: -34.482 Base-Backbone interact. energy: 0.863 local terms energy: -76.205448 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -116.806102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.806102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.806102 (E_RNA) where: Base-Base interactions energy: -36.248 where: short stacking energy: -34.958 Base-Backbone interact. energy: -0.183 local terms energy: -80.375787 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -110.788538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.788538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.788538 (E_RNA) where: Base-Base interactions energy: -35.556 where: short stacking energy: -20.738 Base-Backbone interact. energy: -0.311 local terms energy: -74.921173 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -5.627 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -395.514441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.514441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.514441 (E_RNA) where: Base-Base interactions energy: -271.998 where: short stacking energy: -121.064 Base-Backbone interact. energy: -0.773 local terms energy: -122.743739 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -381.921590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.921590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.921590 (E_RNA) where: Base-Base interactions energy: -265.883 where: short stacking energy: -119.763 Base-Backbone interact. energy: -0.001 local terms energy: -116.037678 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -34.748 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -384.339452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.339452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.339452 (E_RNA) where: Base-Base interactions energy: -262.499 where: short stacking energy: -119.875 Base-Backbone interact. energy: -0.007 local terms energy: -121.833515 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -15.960 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -309.819681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.819681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.819681 (E_RNA) where: Base-Base interactions energy: -215.406 where: short stacking energy: -87.019 Base-Backbone interact. energy: -0.554 local terms energy: -93.859327 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -219.941462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.941462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.941462 (E_RNA) where: Base-Base interactions energy: -127.051 where: short stacking energy: -65.460 Base-Backbone interact. energy: -0.042 local terms energy: -92.847731 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -12.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -203.639919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.639919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.639919 (E_RNA) where: Base-Base interactions energy: -117.636 where: short stacking energy: -65.981 Base-Backbone interact. energy: -0.061 local terms energy: -85.943027 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -9.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -132.188674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.188674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.188674 (E_RNA) where: Base-Base interactions energy: -56.018 where: short stacking energy: -49.611 Base-Backbone interact. energy: -0.052 local terms energy: -76.118462 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -6.096 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: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -174.303222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.303222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.303222 (E_RNA) where: Base-Base interactions energy: -96.081 where: short stacking energy: -43.078 Base-Backbone interact. energy: -0.370 local terms energy: -77.852668 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -136.908345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.908345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.908345 (E_RNA) where: Base-Base interactions energy: -51.608 where: short stacking energy: -41.100 Base-Backbone interact. energy: -0.207 local terms energy: -85.093913 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -10.198 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: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -104.167457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.167457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.167457 (E_RNA) where: Base-Base interactions energy: -28.183 where: short stacking energy: -27.352 Base-Backbone interact. energy: -0.343 local terms energy: -75.641601 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -392.736242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.736242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.736242 (E_RNA) where: Base-Base interactions energy: -267.709 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.575 local terms energy: -124.451648 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -21.181 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: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -380.217065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.217065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.217065 (E_RNA) where: Base-Base interactions energy: -254.047 where: short stacking energy: -117.803 Base-Backbone interact. energy: -0.287 local terms energy: -125.883460 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -380.036199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.036199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.036199 (E_RNA) where: Base-Base interactions energy: -247.663 where: short stacking energy: -117.049 Base-Backbone interact. energy: -0.750 local terms energy: -131.623441 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -36.418 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: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -326.184382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.184382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.184382 (E_RNA) where: Base-Base interactions energy: -230.548 where: short stacking energy: -98.589 Base-Backbone interact. energy: -0.636 local terms energy: -95.000805 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -236.093317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.093317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.093317 (E_RNA) where: Base-Base interactions energy: -144.846 where: short stacking energy: -65.832 Base-Backbone interact. energy: -0.394 local terms energy: -90.853751 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -216.873056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.873056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.873056 (E_RNA) where: Base-Base interactions energy: -130.950 where: short stacking energy: -62.559 Base-Backbone interact. energy: -1.167 local terms energy: -84.756063 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -131.025312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.025312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.025312 (E_RNA) where: Base-Base interactions energy: -48.754 where: short stacking energy: -44.898 Base-Backbone interact. energy: -0.332 local terms energy: -81.938887 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -126.895698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.895698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.895698 (E_RNA) where: Base-Base interactions energy: -56.497 where: short stacking energy: -44.503 Base-Backbone interact. energy: -0.192 local terms energy: -70.206777 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -104.674876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.674876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.674876 (E_RNA) where: Base-Base interactions energy: -38.856 where: short stacking energy: -38.454 Base-Backbone interact. energy: -0.289 local terms energy: -65.529720 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -3.194 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: 35 Temperature: 1.350000 Total energy: -100.222842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.222842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.222842 (E_RNA) where: Base-Base interactions energy: -36.375 where: short stacking energy: -29.959 Base-Backbone interact. energy: 0.125 local terms energy: -63.972251 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: 2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -388.750425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.750425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.750425 (E_RNA) where: Base-Base interactions energy: -270.982 where: short stacking energy: -121.717 Base-Backbone interact. energy: 0.115 local terms energy: -117.883776 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -15.639 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -374.670347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.670347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.670347 (E_RNA) where: Base-Base interactions energy: -260.673 where: short stacking energy: -115.766 Base-Backbone interact. energy: -0.000 local terms energy: -113.997183 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -328.505562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.505562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.505562 (E_RNA) where: Base-Base interactions energy: -221.299 where: short stacking energy: -89.387 Base-Backbone interact. energy: -0.358 local terms energy: -106.848119 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -27.910 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: 36 Temperature: 1.050000 Total energy: -374.131701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.131701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.131701 (E_RNA) where: Base-Base interactions energy: -251.060 where: short stacking energy: -115.527 Base-Backbone interact. energy: -1.039 local terms energy: -122.032613 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -35.605 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -224.977815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.977815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.977815 (E_RNA) where: Base-Base interactions energy: -129.008 where: short stacking energy: -82.896 Base-Backbone interact. energy: -0.271 local terms energy: -95.699383 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -204.048522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.048522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.048522 (E_RNA) where: Base-Base interactions energy: -115.131 where: short stacking energy: -74.646 Base-Backbone interact. energy: -0.101 local terms energy: -88.816062 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -12.802 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: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -141.684722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.684722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.684722 (E_RNA) where: Base-Base interactions energy: -61.923 where: short stacking energy: -30.480 Base-Backbone interact. energy: -1.831 local terms energy: -77.930872 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -122.124183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.124183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.124183 (E_RNA) where: Base-Base interactions energy: -56.346 where: short stacking energy: -43.147 Base-Backbone interact. energy: -0.238 local terms energy: -65.541143 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -139.513625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.513625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.513625 (E_RNA) where: Base-Base interactions energy: -63.344 where: short stacking energy: -46.684 Base-Backbone interact. energy: -0.457 local terms energy: -75.712771 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -6.443 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: 36 Temperature: 1.350000 Total energy: -114.672833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.672833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.672833 (E_RNA) where: Base-Base interactions energy: -46.408 where: short stacking energy: -37.622 Base-Backbone interact. energy: -0.170 local terms energy: -68.094717 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: 1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -397.355027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.355027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.355027 (E_RNA) where: Base-Base interactions energy: -271.058 where: short stacking energy: -117.564 Base-Backbone interact. energy: -0.708 local terms energy: -125.589599 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -35.744 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: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -376.393739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.393739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.393739 (E_RNA) where: Base-Base interactions energy: -263.725 where: short stacking energy: -115.944 Base-Backbone interact. energy: -0.380 local terms energy: -112.288346 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -313.799304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.799304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.799304 (E_RNA) where: Base-Base interactions energy: -207.467 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.713 local terms energy: -105.619176 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -366.695477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.695477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.695477 (E_RNA) where: Base-Base interactions energy: -246.291 where: short stacking energy: -109.890 Base-Backbone interact. energy: -0.729 local terms energy: -119.675668 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -34.617 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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -229.374308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.374308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.374308 (E_RNA) where: Base-Base interactions energy: -141.046 where: short stacking energy: -60.094 Base-Backbone interact. energy: -0.245 local terms energy: -88.083159 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -212.982605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.982605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.982605 (E_RNA) where: Base-Base interactions energy: -133.205 where: short stacking energy: -59.860 Base-Backbone interact. energy: 0.344 local terms energy: -80.121185 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -189.224702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.224702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.224702 (E_RNA) where: Base-Base interactions energy: -105.339 where: short stacking energy: -54.019 Base-Backbone interact. energy: 1.078 local terms energy: -84.963637 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -128.760091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.760091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.760091 (E_RNA) where: Base-Base interactions energy: -51.383 where: short stacking energy: -43.145 Base-Backbone interact. energy: -1.189 local terms energy: -76.188340 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -2.054 tors. eta vs tors. theta energy: -11.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -126.249287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.249287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.249287 (E_RNA) where: Base-Base interactions energy: -50.996 where: short stacking energy: -39.421 Base-Backbone interact. energy: 0.066 local terms energy: -75.319085 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -4.839 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: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -110.183006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.183006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.183006 (E_RNA) where: Base-Base interactions energy: -44.665 where: short stacking energy: -34.647 Base-Backbone interact. energy: -0.336 local terms energy: -65.181746 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -11.679 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -393.380006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.380006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.380006 (E_RNA) where: Base-Base interactions energy: -263.247 where: short stacking energy: -121.855 Base-Backbone interact. energy: -0.941 local terms energy: -129.192313 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -37.628 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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -384.288129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.288129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.288129 (E_RNA) where: Base-Base interactions energy: -268.646 where: short stacking energy: -122.567 Base-Backbone interact. energy: -0.875 local terms energy: -114.766697 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -38.858 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: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -376.309774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.309774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.309774 (E_RNA) where: Base-Base interactions energy: -252.366 where: short stacking energy: -113.096 Base-Backbone interact. energy: -0.384 local terms energy: -123.560080 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -323.416957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.416957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.416957 (E_RNA) where: Base-Base interactions energy: -215.811 where: short stacking energy: -89.841 Base-Backbone interact. energy: -0.202 local terms energy: -107.403605 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -26.565 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: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -236.381758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.381758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.381758 (E_RNA) where: Base-Base interactions energy: -131.834 where: short stacking energy: -81.104 Base-Backbone interact. energy: -0.935 local terms energy: -103.613277 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -209.448526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.448526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.448526 (E_RNA) where: Base-Base interactions energy: -116.406 where: short stacking energy: -61.981 Base-Backbone interact. energy: -0.130 local terms energy: -92.911718 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -205.447123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.447123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.447123 (E_RNA) where: Base-Base interactions energy: -117.256 where: short stacking energy: -57.282 Base-Backbone interact. energy: 0.281 local terms energy: -88.471915 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -12.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -144.356063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.356063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.356063 (E_RNA) where: Base-Base interactions energy: -56.353 where: short stacking energy: -49.516 Base-Backbone interact. energy: -0.112 local terms energy: -87.891191 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -116.234405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.234405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.234405 (E_RNA) where: Base-Base interactions energy: -44.360 where: short stacking energy: -41.023 Base-Backbone interact. energy: -0.534 local terms energy: -71.339734 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: 2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -107.384566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.384566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.384566 (E_RNA) where: Base-Base interactions energy: -38.861 where: short stacking energy: -34.944 Base-Backbone interact. energy: 1.227 local terms energy: -69.750590 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: 1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -396.153559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.153559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.153559 (E_RNA) where: Base-Base interactions energy: -268.466 where: short stacking energy: -122.842 Base-Backbone interact. energy: -1.164 local terms energy: -126.523427 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -21.763 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: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -386.453352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.453352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.453352 (E_RNA) where: Base-Base interactions energy: -263.713 where: short stacking energy: -116.758 Base-Backbone interact. energy: -1.088 local terms energy: -121.652182 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -37.483 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -386.943371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.943371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.943371 (E_RNA) where: Base-Base interactions energy: -265.709 where: short stacking energy: -115.108 Base-Backbone interact. energy: -0.415 local terms energy: -120.819024 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -33.512 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: 39 Temperature: 1.050000 Total energy: -315.131885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.131885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.131885 (E_RNA) where: Base-Base interactions energy: -203.434 where: short stacking energy: -95.673 Base-Backbone interact. energy: -1.342 local terms energy: -110.355499 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -11.918 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: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -234.435072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.435072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.435072 (E_RNA) where: Base-Base interactions energy: -138.582 where: short stacking energy: -73.576 Base-Backbone interact. energy: -0.200 local terms energy: -95.652963 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -212.979773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.979773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.979773 (E_RNA) where: Base-Base interactions energy: -117.737 where: short stacking energy: -74.425 Base-Backbone interact. energy: -0.150 local terms energy: -95.092744 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -209.948675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.948675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.948675 (E_RNA) where: Base-Base interactions energy: -117.731 where: short stacking energy: -56.203 Base-Backbone interact. energy: -1.039 local terms energy: -91.178898 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -122.013017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.013017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.013017 (E_RNA) where: Base-Base interactions energy: -44.873 where: short stacking energy: -36.522 Base-Backbone interact. energy: -0.936 local terms energy: -76.203868 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -12.885 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -112.218679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.218679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.218679 (E_RNA) where: Base-Base interactions energy: -39.133 where: short stacking energy: -35.363 Base-Backbone interact. energy: -1.224 local terms energy: -71.861742 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -111.064759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.064759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.064759 (E_RNA) where: Base-Base interactions energy: -39.374 where: short stacking energy: -29.929 Base-Backbone interact. energy: -0.234 local terms energy: -71.456869 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -5.011 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: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -388.021798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.021798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.021798 (E_RNA) where: Base-Base interactions energy: -266.698 where: short stacking energy: -116.345 Base-Backbone interact. energy: -0.059 local terms energy: -121.265201 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -386.197623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.197623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.197623 (E_RNA) where: Base-Base interactions energy: -255.818 where: short stacking energy: -115.029 Base-Backbone interact. energy: -1.948 local terms energy: -128.431775 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -391.397370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.397370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.397370 (E_RNA) where: Base-Base interactions energy: -269.788 where: short stacking energy: -114.429 Base-Backbone interact. energy: -0.001 local terms energy: -121.608488 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -16.316 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: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -332.386813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.386813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.386813 (E_RNA) where: Base-Base interactions energy: -222.976 where: short stacking energy: -103.159 Base-Backbone interact. energy: -0.648 local terms energy: -108.763075 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -28.519 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: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -217.828309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.828309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.828309 (E_RNA) where: Base-Base interactions energy: -116.576 where: short stacking energy: -71.521 Base-Backbone interact. energy: -0.269 local terms energy: -100.983233 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -218.353402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.353402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.353402 (E_RNA) where: Base-Base interactions energy: -132.506 where: short stacking energy: -57.016 Base-Backbone interact. energy: -0.193 local terms energy: -85.654746 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -184.632213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.632213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.632213 (E_RNA) where: Base-Base interactions energy: -104.646 where: short stacking energy: -67.741 Base-Backbone interact. energy: -0.196 local terms energy: -79.789554 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -10.973 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: 40 Temperature: 1.250000 Total energy: -123.163542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.163542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.163542 (E_RNA) where: Base-Base interactions energy: -53.490 where: short stacking energy: -50.312 Base-Backbone interact. energy: -0.191 local terms energy: -69.481578 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -6.536 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: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -115.591591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.591591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.591591 (E_RNA) where: Base-Base interactions energy: -54.140 where: short stacking energy: -44.769 Base-Backbone interact. energy: -0.296 local terms energy: -61.156298 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -116.819371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.819371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.819371 (E_RNA) where: Base-Base interactions energy: -48.102 where: short stacking energy: -41.370 Base-Backbone interact. energy: -0.163 local terms energy: -68.553516 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: 2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -387.564615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.564615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.564615 (E_RNA) where: Base-Base interactions energy: -265.953 where: short stacking energy: -117.559 Base-Backbone interact. energy: -0.078 local terms energy: -121.533677 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -392.349555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.349555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.349555 (E_RNA) where: Base-Base interactions energy: -260.572 where: short stacking energy: -115.765 Base-Backbone interact. energy: -1.433 local terms energy: -130.344146 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -34.625 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -378.915551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.915551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.915551 (E_RNA) where: Base-Base interactions energy: -253.238 where: short stacking energy: -114.553 Base-Backbone interact. energy: -0.266 local terms energy: -125.412110 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -337.331654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.331654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.331654 (E_RNA) where: Base-Base interactions energy: -223.560 where: short stacking energy: -89.584 Base-Backbone interact. energy: -0.142 local terms energy: -113.629333 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -33.992 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: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -213.456456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.456456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.456456 (E_RNA) where: Base-Base interactions energy: -118.710 where: short stacking energy: -65.826 Base-Backbone interact. energy: -0.116 local terms energy: -94.630945 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -227.699926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.699926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.699926 (E_RNA) where: Base-Base interactions energy: -133.690 where: short stacking energy: -68.294 Base-Backbone interact. energy: 0.044 local terms energy: -94.053742 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -11.433 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -202.513939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.513939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.513939 (E_RNA) where: Base-Base interactions energy: -112.744 where: short stacking energy: -59.423 Base-Backbone interact. energy: -0.263 local terms energy: -89.507790 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -129.676635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.676635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.676635 (E_RNA) where: Base-Base interactions energy: -61.742 where: short stacking energy: -42.557 Base-Backbone interact. energy: -0.331 local terms energy: -67.603127 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -8.166 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: 41 Temperature: 1.300000 Total energy: -113.900357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.900357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.900357 (E_RNA) where: Base-Base interactions energy: -45.215 where: short stacking energy: -45.355 Base-Backbone interact. energy: 0.680 local terms energy: -69.365764 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -4.047 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: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -112.001775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.001775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.001775 (E_RNA) where: Base-Base interactions energy: -36.958 where: short stacking energy: -36.148 Base-Backbone interact. energy: -0.459 local terms energy: -74.584635 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -6.202 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: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -399.332612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.332612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.332612 (E_RNA) where: Base-Base interactions energy: -268.086 where: short stacking energy: -124.522 Base-Backbone interact. energy: -0.254 local terms energy: -130.992564 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -381.844309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.844309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.844309 (E_RNA) where: Base-Base interactions energy: -257.692 where: short stacking energy: -111.172 Base-Backbone interact. energy: -0.013 local terms energy: -124.139057 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -382.585193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.585193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.585193 (E_RNA) where: Base-Base interactions energy: -250.467 where: short stacking energy: -114.484 Base-Backbone interact. energy: -0.598 local terms energy: -131.520477 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -348.494065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.494065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.494065 (E_RNA) where: Base-Base interactions energy: -231.728 where: short stacking energy: -88.063 Base-Backbone interact. energy: -0.198 local terms energy: -116.567371 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -245.069228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.069228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.069228 (E_RNA) where: Base-Base interactions energy: -148.819 where: short stacking energy: -82.185 Base-Backbone interact. energy: -0.031 local terms energy: -96.218715 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -24.346 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: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -215.105889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.105889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.105889 (E_RNA) where: Base-Base interactions energy: -113.058 where: short stacking energy: -73.616 Base-Backbone interact. energy: -0.119 local terms energy: -101.928918 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -19.049 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: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -196.207900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.207900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.207900 (E_RNA) where: Base-Base interactions energy: -104.445 where: short stacking energy: -58.988 Base-Backbone interact. energy: -0.115 local terms energy: -91.647857 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -13.891 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: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -136.092825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.092825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.092825 (E_RNA) where: Base-Base interactions energy: -67.568 where: short stacking energy: -53.654 Base-Backbone interact. energy: -0.252 local terms energy: -68.273272 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -110.896372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.896372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.896372 (E_RNA) where: Base-Base interactions energy: -50.925 where: short stacking energy: -33.116 Base-Backbone interact. energy: -0.159 local terms energy: -59.812219 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -0.398 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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -118.265478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.265478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.265478 (E_RNA) where: Base-Base interactions energy: -49.392 where: short stacking energy: -35.344 Base-Backbone interact. energy: 1.093 local terms energy: -69.966369 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -393.629494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.629494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.629494 (E_RNA) where: Base-Base interactions energy: -264.477 where: short stacking energy: -121.225 Base-Backbone interact. energy: -0.490 local terms energy: -128.662472 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -379.431461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.431461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.431461 (E_RNA) where: Base-Base interactions energy: -256.163 where: short stacking energy: -113.862 Base-Backbone interact. energy: -0.591 local terms energy: -122.678124 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -15.416 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: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -387.527282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.527282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.527282 (E_RNA) where: Base-Base interactions energy: -257.439 where: short stacking energy: -114.627 Base-Backbone interact. energy: -1.182 local terms energy: -128.906233 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -37.709 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: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -330.360024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.360024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.360024 (E_RNA) where: Base-Base interactions energy: -212.419 where: short stacking energy: -100.905 Base-Backbone interact. energy: -0.619 local terms energy: -117.322190 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -248.813663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.813663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.813663 (E_RNA) where: Base-Base interactions energy: -142.411 where: short stacking energy: -87.271 Base-Backbone interact. energy: -0.180 local terms energy: -106.222272 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -214.635105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.635105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.635105 (E_RNA) where: Base-Base interactions energy: -119.490 where: short stacking energy: -61.481 Base-Backbone interact. energy: -0.802 local terms energy: -94.343034 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -167.206204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.206204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.206204 (E_RNA) where: Base-Base interactions energy: -92.177 where: short stacking energy: -42.612 Base-Backbone interact. energy: -1.033 local terms energy: -73.996489 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -6.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -127.105966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.105966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.105966 (E_RNA) where: Base-Base interactions energy: -42.737 where: short stacking energy: -37.622 Base-Backbone interact. energy: -0.110 local terms energy: -84.259702 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -13.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -122.248698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.248698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.248698 (E_RNA) where: Base-Base interactions energy: -47.024 where: short stacking energy: -41.421 Base-Backbone interact. energy: -1.401 local terms energy: -73.823927 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: 1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -115.516059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.516059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.516059 (E_RNA) where: Base-Base interactions energy: -44.978 where: short stacking energy: -37.779 Base-Backbone interact. energy: -0.879 local terms energy: -69.658969 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: 2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -393.862646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.862646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.862646 (E_RNA) where: Base-Base interactions energy: -264.356 where: short stacking energy: -117.270 Base-Backbone interact. energy: 0.180 local terms energy: -129.686824 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -381.233354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.233354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.233354 (E_RNA) where: Base-Base interactions energy: -255.839 where: short stacking energy: -112.850 Base-Backbone interact. energy: -0.597 local terms energy: -124.796727 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -34.169 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: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -383.856535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.856535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.856535 (E_RNA) where: Base-Base interactions energy: -260.926 where: short stacking energy: -113.399 Base-Backbone interact. energy: -0.019 local terms energy: -122.911860 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -330.272404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.272404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.272404 (E_RNA) where: Base-Base interactions energy: -222.800 where: short stacking energy: -95.937 Base-Backbone interact. energy: -0.002 local terms energy: -107.470308 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -228.569459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.569459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.569459 (E_RNA) where: Base-Base interactions energy: -122.690 where: short stacking energy: -73.144 Base-Backbone interact. energy: -0.259 local terms energy: -105.619937 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -24.806 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: 44 Temperature: 1.150000 Total energy: -214.719083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.719083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.719083 (E_RNA) where: Base-Base interactions energy: -121.185 where: short stacking energy: -70.456 Base-Backbone interact. energy: -0.185 local terms energy: -93.348253 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -16.226 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: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -199.148780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.148780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.148780 (E_RNA) where: Base-Base interactions energy: -107.176 where: short stacking energy: -60.748 Base-Backbone interact. energy: -0.021 local terms energy: -91.951180 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -22.318 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: 44 Temperature: 1.250000 Total energy: -110.189838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.189838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.189838 (E_RNA) where: Base-Base interactions energy: -34.250 where: short stacking energy: -29.094 Base-Backbone interact. energy: 0.720 local terms energy: -76.660124 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: 0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -140.604694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.604694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.604694 (E_RNA) where: Base-Base interactions energy: -60.232 where: short stacking energy: -32.592 Base-Backbone interact. energy: -0.093 local terms energy: -80.279888 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -104.857354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.857354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.857354 (E_RNA) where: Base-Base interactions energy: -30.823 where: short stacking energy: -28.751 Base-Backbone interact. energy: -0.348 local terms energy: -73.686605 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -386.054738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.054738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.054738 (E_RNA) where: Base-Base interactions energy: -257.862 where: short stacking energy: -118.061 Base-Backbone interact. energy: 0.252 local terms energy: -128.444588 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -20.089 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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -398.659333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.659333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.659333 (E_RNA) where: Base-Base interactions energy: -270.537 where: short stacking energy: -118.284 Base-Backbone interact. energy: -0.445 local terms energy: -127.677630 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -387.082251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.082251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.082251 (E_RNA) where: Base-Base interactions energy: -259.354 where: short stacking energy: -114.659 Base-Backbone interact. energy: -0.024 local terms energy: -127.704861 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -324.927235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.927235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.927235 (E_RNA) where: Base-Base interactions energy: -213.367 where: short stacking energy: -80.243 Base-Backbone interact. energy: -0.364 local terms energy: -111.196424 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -233.474040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.474040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.474040 (E_RNA) where: Base-Base interactions energy: -141.897 where: short stacking energy: -80.003 Base-Backbone interact. energy: -0.305 local terms energy: -91.272212 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -209.740759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.740759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.740759 (E_RNA) where: Base-Base interactions energy: -121.097 where: short stacking energy: -67.431 Base-Backbone interact. energy: -0.889 local terms energy: -87.754316 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -20.265 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: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -183.572518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.572518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.572518 (E_RNA) where: Base-Base interactions energy: -92.631 where: short stacking energy: -52.632 Base-Backbone interact. energy: -0.311 local terms energy: -90.630393 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -12.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -155.390017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.390017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.390017 (E_RNA) where: Base-Base interactions energy: -83.120 where: short stacking energy: -44.845 Base-Backbone interact. energy: 1.130 local terms energy: -73.400025 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -100.526050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.526050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.526050 (E_RNA) where: Base-Base interactions energy: -37.499 where: short stacking energy: -31.322 Base-Backbone interact. energy: -0.391 local terms energy: -62.635854 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: 0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -113.130071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.130071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.130071 (E_RNA) where: Base-Base interactions energy: -39.912 where: short stacking energy: -36.928 Base-Backbone interact. energy: -0.396 local terms energy: -72.822375 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -398.315567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.315567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.315567 (E_RNA) where: Base-Base interactions energy: -272.869 where: short stacking energy: -123.171 Base-Backbone interact. energy: -0.254 local terms energy: -125.192494 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -17.198 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: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -384.272974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.272974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.272974 (E_RNA) where: Base-Base interactions energy: -265.735 where: short stacking energy: -118.021 Base-Backbone interact. energy: -0.280 local terms energy: -118.257635 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -374.022187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.022187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.022187 (E_RNA) where: Base-Base interactions energy: -249.903 where: short stacking energy: -115.269 Base-Backbone interact. energy: -0.155 local terms energy: -123.964042 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -36.331 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: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -324.510783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.510783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.510783 (E_RNA) where: Base-Base interactions energy: -211.599 where: short stacking energy: -89.210 Base-Backbone interact. energy: -0.108 local terms energy: -112.804379 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -28.902 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: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -219.129958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.129958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.129958 (E_RNA) where: Base-Base interactions energy: -123.298 where: short stacking energy: -64.442 Base-Backbone interact. energy: 0.018 local terms energy: -95.849899 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -16.227 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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -220.722986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.722986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.722986 (E_RNA) where: Base-Base interactions energy: -127.429 where: short stacking energy: -66.522 Base-Backbone interact. energy: -0.215 local terms energy: -93.078061 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -13.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -195.096282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.096282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.096282 (E_RNA) where: Base-Base interactions energy: -110.393 where: short stacking energy: -55.391 Base-Backbone interact. energy: -1.527 local terms energy: -83.175634 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -182.637710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.637710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.637710 (E_RNA) where: Base-Base interactions energy: -95.755 where: short stacking energy: -45.951 Base-Backbone interact. energy: -0.467 local terms energy: -86.415999 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -113.071511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.071511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.071511 (E_RNA) where: Base-Base interactions energy: -39.923 where: short stacking energy: -34.288 Base-Backbone interact. energy: 1.762 local terms energy: -74.911207 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -101.473375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.473375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.473375 (E_RNA) where: Base-Base interactions energy: -35.857 where: short stacking energy: -32.385 Base-Backbone interact. energy: -0.260 local terms energy: -65.356909 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -2.189 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -395.956659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.956659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.956659 (E_RNA) where: Base-Base interactions energy: -271.003 where: short stacking energy: -127.962 Base-Backbone interact. energy: -0.410 local terms energy: -124.544371 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -36.738 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: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -385.312426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.312426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.312426 (E_RNA) where: Base-Base interactions energy: -260.399 where: short stacking energy: -114.861 Base-Backbone interact. energy: -0.087 local terms energy: -124.826788 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -368.723025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.723025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.723025 (E_RNA) where: Base-Base interactions energy: -244.991 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.644 local terms energy: -123.088273 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -21.051 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -316.985782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.985782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.985782 (E_RNA) where: Base-Base interactions energy: -218.257 where: short stacking energy: -87.890 Base-Backbone interact. energy: -0.653 local terms energy: -98.075147 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -24.652 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: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -240.170606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.170606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.170606 (E_RNA) where: Base-Base interactions energy: -142.156 where: short stacking energy: -66.008 Base-Backbone interact. energy: -0.635 local terms energy: -97.380161 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -231.757058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.757058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.757058 (E_RNA) where: Base-Base interactions energy: -152.396 where: short stacking energy: -67.531 Base-Backbone interact. energy: -0.594 local terms energy: -78.767146 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -207.116809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.116809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.116809 (E_RNA) where: Base-Base interactions energy: -101.695 where: short stacking energy: -68.853 Base-Backbone interact. energy: -0.067 local terms energy: -105.353979 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -185.381304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.381304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.381304 (E_RNA) where: Base-Base interactions energy: -112.283 where: short stacking energy: -73.162 Base-Backbone interact. energy: -0.164 local terms energy: -72.933837 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -125.953521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.953521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.953521 (E_RNA) where: Base-Base interactions energy: -57.672 where: short stacking energy: -56.605 Base-Backbone interact. energy: -0.047 local terms energy: -68.234133 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -4.049 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -118.793542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.793542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.793542 (E_RNA) where: Base-Base interactions energy: -42.781 where: short stacking energy: -29.933 Base-Backbone interact. energy: -0.094 local terms energy: -75.917893 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -6.712 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: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -399.841536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.841536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.841536 (E_RNA) where: Base-Base interactions energy: -272.733 where: short stacking energy: -126.468 Base-Backbone interact. energy: -2.628 local terms energy: -124.479777 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -391.914998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.914998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.914998 (E_RNA) where: Base-Base interactions energy: -270.670 where: short stacking energy: -118.260 Base-Backbone interact. energy: -0.019 local terms energy: -121.226153 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -35.455 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -383.018925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.018925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.018925 (E_RNA) where: Base-Base interactions energy: -256.973 where: short stacking energy: -125.472 Base-Backbone interact. energy: -0.437 local terms energy: -125.608509 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -328.287688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.287688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.287688 (E_RNA) where: Base-Base interactions energy: -217.042 where: short stacking energy: -101.554 Base-Backbone interact. energy: -0.109 local terms energy: -111.137298 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -202.718109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.718109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.718109 (E_RNA) where: Base-Base interactions energy: -114.494 where: short stacking energy: -60.340 Base-Backbone interact. energy: -0.936 local terms energy: -87.287482 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -222.772383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.772383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.772383 (E_RNA) where: Base-Base interactions energy: -139.551 where: short stacking energy: -54.059 Base-Backbone interact. energy: -0.187 local terms energy: -83.034427 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -205.074518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.074518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.074518 (E_RNA) where: Base-Base interactions energy: -111.566 where: short stacking energy: -55.776 Base-Backbone interact. energy: -0.727 local terms energy: -92.781315 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -16.297 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: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -170.481506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.481506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.481506 (E_RNA) where: Base-Base interactions energy: -104.447 where: short stacking energy: -52.371 Base-Backbone interact. energy: -0.720 local terms energy: -65.315017 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -2.931 tors. eta vs tors. theta energy: -9.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -119.505117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.505117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.505117 (E_RNA) where: Base-Base interactions energy: -42.534 where: short stacking energy: -42.305 Base-Backbone interact. energy: -0.051 local terms energy: -76.919900 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -10.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -110.337283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.337283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.337283 (E_RNA) where: Base-Base interactions energy: -40.054 where: short stacking energy: -40.054 Base-Backbone interact. energy: 0.630 local terms energy: -70.913112 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: 2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -390.371133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.371133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.371133 (E_RNA) where: Base-Base interactions energy: -265.315 where: short stacking energy: -118.749 Base-Backbone interact. energy: -0.018 local terms energy: -125.038148 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -35.313 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: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -390.230317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.230317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.230317 (E_RNA) where: Base-Base interactions energy: -268.792 where: short stacking energy: -116.820 Base-Backbone interact. energy: -0.000 local terms energy: -121.438426 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -20.429 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: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -377.989927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.989927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.989927 (E_RNA) where: Base-Base interactions energy: -260.463 where: short stacking energy: -115.167 Base-Backbone interact. energy: -0.268 local terms energy: -117.258635 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -18.729 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: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -320.577446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.577446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.577446 (E_RNA) where: Base-Base interactions energy: -208.857 where: short stacking energy: -89.140 Base-Backbone interact. energy: -0.880 local terms energy: -110.840853 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -28.623 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: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -254.861840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.861840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.861840 (E_RNA) where: Base-Base interactions energy: -157.694 where: short stacking energy: -78.580 Base-Backbone interact. energy: -0.095 local terms energy: -97.072813 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -205.525834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.525834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.525834 (E_RNA) where: Base-Base interactions energy: -125.818 where: short stacking energy: -63.724 Base-Backbone interact. energy: -0.305 local terms energy: -79.403707 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -201.717724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.717724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.717724 (E_RNA) where: Base-Base interactions energy: -116.145 where: short stacking energy: -62.061 Base-Backbone interact. energy: -1.003 local terms energy: -84.570241 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -3.407 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -151.658533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.658533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.658533 (E_RNA) where: Base-Base interactions energy: -74.830 where: short stacking energy: -46.945 Base-Backbone interact. energy: 0.916 local terms energy: -77.744609 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -1.730 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: 49 Temperature: 1.300000 Total energy: -102.009961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.009961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.009961 (E_RNA) where: Base-Base interactions energy: -38.487 where: short stacking energy: -33.426 Base-Backbone interact. energy: -0.287 local terms energy: -63.236133 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -115.405299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.405299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.405299 (E_RNA) where: Base-Base interactions energy: -40.982 where: short stacking energy: -40.982 Base-Backbone interact. energy: -0.170 local terms energy: -74.253185 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -8.307 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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -390.590897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.590897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.590897 (E_RNA) where: Base-Base interactions energy: -261.434 where: short stacking energy: -123.522 Base-Backbone interact. energy: -0.084 local terms energy: -129.073271 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -382.152376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.152376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.152376 (E_RNA) where: Base-Base interactions energy: -259.429 where: short stacking energy: -114.632 Base-Backbone interact. energy: 0.205 local terms energy: -122.928274 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -19.511 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: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -378.117551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.117551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.117551 (E_RNA) where: Base-Base interactions energy: -255.103 where: short stacking energy: -108.904 Base-Backbone interact. energy: -0.133 local terms energy: -122.881921 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -331.294710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.294710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.294710 (E_RNA) where: Base-Base interactions energy: -225.172 where: short stacking energy: -94.366 Base-Backbone interact. energy: -0.017 local terms energy: -106.105670 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -235.834792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.834792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.834792 (E_RNA) where: Base-Base interactions energy: -136.892 where: short stacking energy: -72.587 Base-Backbone interact. energy: -0.073 local terms energy: -98.869162 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -258.636064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.636064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.636064 (E_RNA) where: Base-Base interactions energy: -156.667 where: short stacking energy: -81.436 Base-Backbone interact. energy: -0.138 local terms energy: -101.831096 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -203.550713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.550713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.550713 (E_RNA) where: Base-Base interactions energy: -115.728 where: short stacking energy: -72.714 Base-Backbone interact. energy: -0.197 local terms energy: -87.626284 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -13.123 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: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -120.224085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.224085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.224085 (E_RNA) where: Base-Base interactions energy: -44.318 where: short stacking energy: -43.743 Base-Backbone interact. energy: -0.379 local terms energy: -75.527002 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -6.569 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: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -119.844010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.844010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.844010 (E_RNA) where: Base-Base interactions energy: -39.789 where: short stacking energy: -38.904 Base-Backbone interact. energy: -0.093 local terms energy: -79.962163 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -114.606981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.606981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.606981 (E_RNA) where: Base-Base interactions energy: -35.672 where: short stacking energy: -34.839 Base-Backbone interact. energy: -0.913 local terms energy: -78.021604 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -398.707634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.707634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.707634 (E_RNA) where: Base-Base interactions energy: -270.501 where: short stacking energy: -122.401 Base-Backbone interact. energy: -2.320 local terms energy: -125.886766 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -387.525269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.525269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.525269 (E_RNA) where: Base-Base interactions energy: -261.798 where: short stacking energy: -115.000 Base-Backbone interact. energy: -1.307 local terms energy: -124.419916 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -372.307075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.307075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.307075 (E_RNA) where: Base-Base interactions energy: -247.162 where: short stacking energy: -110.322 Base-Backbone interact. energy: -0.415 local terms energy: -124.730035 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -341.670089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.670089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.670089 (E_RNA) where: Base-Base interactions energy: -232.806 where: short stacking energy: -104.065 Base-Backbone interact. energy: -0.048 local terms energy: -108.816677 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -206.189425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.189425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.189425 (E_RNA) where: Base-Base interactions energy: -112.667 where: short stacking energy: -60.022 Base-Backbone interact. energy: -0.196 local terms energy: -93.326270 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -224.205643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.205643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.205643 (E_RNA) where: Base-Base interactions energy: -132.718 where: short stacking energy: -77.615 Base-Backbone interact. energy: 0.071 local terms energy: -91.558089 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -21.484 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: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -248.169390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.169390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.169390 (E_RNA) where: Base-Base interactions energy: -148.933 where: short stacking energy: -87.713 Base-Backbone interact. energy: -0.037 local terms energy: -99.199486 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -116.817966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.817966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.817966 (E_RNA) where: Base-Base interactions energy: -41.634 where: short stacking energy: -38.654 Base-Backbone interact. energy: -0.269 local terms energy: -74.915306 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -109.332608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.332608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.332608 (E_RNA) where: Base-Base interactions energy: -36.284 where: short stacking energy: -29.551 Base-Backbone interact. energy: -0.367 local terms energy: -72.680955 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -112.365392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.365392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.365392 (E_RNA) where: Base-Base interactions energy: -42.757 where: short stacking energy: -37.682 Base-Backbone interact. energy: -0.197 local terms energy: -69.411108 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -10.097 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: 52 Temperature: 0.900000 Total energy: -387.394817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.394817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.394817 (E_RNA) where: Base-Base interactions energy: -267.935 where: short stacking energy: -114.238 Base-Backbone interact. energy: -0.007 local terms energy: -119.452977 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -35.566 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -381.163021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.163021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.163021 (E_RNA) where: Base-Base interactions energy: -262.229 where: short stacking energy: -122.759 Base-Backbone interact. energy: -0.086 local terms energy: -118.847992 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -373.868691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.868691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.868691 (E_RNA) where: Base-Base interactions energy: -255.257 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.540 local terms energy: -118.071796 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -300.979119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.979119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.979119 (E_RNA) where: Base-Base interactions energy: -195.972 where: short stacking energy: -79.647 Base-Backbone interact. energy: -0.311 local terms energy: -104.695920 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -191.463261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.463261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.463261 (E_RNA) where: Base-Base interactions energy: -106.442 where: short stacking energy: -55.198 Base-Backbone interact. energy: 0.170 local terms energy: -85.191522 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -10.530 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: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -222.362507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.362507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.362507 (E_RNA) where: Base-Base interactions energy: -130.272 where: short stacking energy: -57.910 Base-Backbone interact. energy: -0.203 local terms energy: -91.887519 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -174.489469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.489469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.489469 (E_RNA) where: Base-Base interactions energy: -86.763 where: short stacking energy: -43.773 Base-Backbone interact. energy: -0.899 local terms energy: -86.827644 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -4.611 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -116.662151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.662151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.662151 (E_RNA) where: Base-Base interactions energy: -50.055 where: short stacking energy: -46.554 Base-Backbone interact. energy: -0.717 local terms energy: -65.890996 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -125.825230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.825230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.825230 (E_RNA) where: Base-Base interactions energy: -44.717 where: short stacking energy: -40.068 Base-Backbone interact. energy: 0.287 local terms energy: -81.394960 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -7.449 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: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -105.738946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.738946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.738946 (E_RNA) where: Base-Base interactions energy: -38.289 where: short stacking energy: -36.180 Base-Backbone interact. energy: -0.241 local terms energy: -67.208702 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -385.522910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.522910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.522910 (E_RNA) where: Base-Base interactions energy: -265.094 where: short stacking energy: -121.685 Base-Backbone interact. energy: -0.223 local terms energy: -120.205546 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -392.467589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.467589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.467589 (E_RNA) where: Base-Base interactions energy: -271.447 where: short stacking energy: -122.084 Base-Backbone interact. energy: -0.591 local terms energy: -120.430054 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -373.201638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.201638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.201638 (E_RNA) where: Base-Base interactions energy: -251.643 where: short stacking energy: -114.776 Base-Backbone interact. energy: -0.700 local terms energy: -120.859377 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -33.612 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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -334.048449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.048449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.048449 (E_RNA) where: Base-Base interactions energy: -216.225 where: short stacking energy: -111.162 Base-Backbone interact. energy: -0.426 local terms energy: -117.396635 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -208.660192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.660192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.660192 (E_RNA) where: Base-Base interactions energy: -124.126 where: short stacking energy: -69.366 Base-Backbone interact. energy: -0.029 local terms energy: -84.504738 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -212.162986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.162986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.162986 (E_RNA) where: Base-Base interactions energy: -122.663 where: short stacking energy: -69.745 Base-Backbone interact. energy: -0.165 local terms energy: -89.334832 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -158.645783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.645783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.645783 (E_RNA) where: Base-Base interactions energy: -88.715 where: short stacking energy: -47.403 Base-Backbone interact. energy: 0.807 local terms energy: -70.737909 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -133.451937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.451937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.451937 (E_RNA) where: Base-Base interactions energy: -63.152 where: short stacking energy: -45.411 Base-Backbone interact. energy: -0.666 local terms energy: -69.633256 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -130.185319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.185319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.185319 (E_RNA) where: Base-Base interactions energy: -56.835 where: short stacking energy: -40.807 Base-Backbone interact. energy: 1.619 local terms energy: -74.969575 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -112.386116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.386116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.386116 (E_RNA) where: Base-Base interactions energy: -43.230 where: short stacking energy: -29.001 Base-Backbone interact. energy: 0.055 local terms energy: -69.211216 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: 5.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -391.460355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.460355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.460355 (E_RNA) where: Base-Base interactions energy: -261.669 where: short stacking energy: -114.675 Base-Backbone interact. energy: -0.487 local terms energy: -129.303888 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -36.783 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: 54 Temperature: 0.950000 Total energy: -387.432159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.432159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.432159 (E_RNA) where: Base-Base interactions energy: -263.686 where: short stacking energy: -119.964 Base-Backbone interact. energy: -0.002 local terms energy: -123.744682 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -17.217 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: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -368.766050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.766050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.766050 (E_RNA) where: Base-Base interactions energy: -253.726 where: short stacking energy: -115.649 Base-Backbone interact. energy: -0.004 local terms energy: -115.035238 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -31.230 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -345.083286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.083286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.083286 (E_RNA) where: Base-Base interactions energy: -226.125 where: short stacking energy: -96.902 Base-Backbone interact. energy: -0.017 local terms energy: -118.941091 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -248.534172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.534172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.534172 (E_RNA) where: Base-Base interactions energy: -164.766 where: short stacking energy: -54.732 Base-Backbone interact. energy: -0.301 local terms energy: -83.466551 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -204.402444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.402444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.402444 (E_RNA) where: Base-Base interactions energy: -112.776 where: short stacking energy: -63.602 Base-Backbone interact. energy: -0.113 local terms energy: -91.514130 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -188.376370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.376370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.376370 (E_RNA) where: Base-Base interactions energy: -96.672 where: short stacking energy: -56.459 Base-Backbone interact. energy: -0.176 local terms energy: -91.528633 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -127.051978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.051978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.051978 (E_RNA) where: Base-Base interactions energy: -59.060 where: short stacking energy: -37.876 Base-Backbone interact. energy: -0.583 local terms energy: -67.409046 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -9.535 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: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -158.560722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.560722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.560722 (E_RNA) where: Base-Base interactions energy: -88.362 where: short stacking energy: -46.622 Base-Backbone interact. energy: -1.220 local terms energy: -68.978506 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: 0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -111.061072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.061072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.061072 (E_RNA) where: Base-Base interactions energy: -33.740 where: short stacking energy: -33.266 Base-Backbone interact. energy: 2.172 local terms energy: -79.492840 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -2.596 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: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -393.111138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.111138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.111138 (E_RNA) where: Base-Base interactions energy: -272.367 where: short stacking energy: -122.358 Base-Backbone interact. energy: -0.018 local terms energy: -120.725966 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -36.943 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: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -386.617981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.617981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.617981 (E_RNA) where: Base-Base interactions energy: -266.238 where: short stacking energy: -118.551 Base-Backbone interact. energy: -0.647 local terms energy: -119.733159 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -34.210 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: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -377.739689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.739689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.739689 (E_RNA) where: Base-Base interactions energy: -252.494 where: short stacking energy: -112.759 Base-Backbone interact. energy: -0.001 local terms energy: -125.244227 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -340.121024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.121024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.121024 (E_RNA) where: Base-Base interactions energy: -233.342 where: short stacking energy: -91.218 Base-Backbone interact. energy: -0.137 local terms energy: -106.641744 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -274.234688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.234688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.234688 (E_RNA) where: Base-Base interactions energy: -181.990 where: short stacking energy: -83.719 Base-Backbone interact. energy: -0.110 local terms energy: -92.135164 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -205.965905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.965905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.965905 (E_RNA) where: Base-Base interactions energy: -110.929 where: short stacking energy: -51.447 Base-Backbone interact. energy: -0.502 local terms energy: -94.534452 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -216.489924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.489924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.489924 (E_RNA) where: Base-Base interactions energy: -138.349 where: short stacking energy: -65.767 Base-Backbone interact. energy: 2.157 local terms energy: -80.297590 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -16.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -202.922471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.922471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.922471 (E_RNA) where: Base-Base interactions energy: -116.699 where: short stacking energy: -56.615 Base-Backbone interact. energy: -0.164 local terms energy: -86.058841 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -158.234982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.234982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.234982 (E_RNA) where: Base-Base interactions energy: -83.760 where: short stacking energy: -50.913 Base-Backbone interact. energy: 0.051 local terms energy: -74.526446 where: bonds (distance) C4'-P energy: -9.017 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -11.767 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: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -109.436409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.436409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.436409 (E_RNA) where: Base-Base interactions energy: -33.908 where: short stacking energy: -33.908 Base-Backbone interact. energy: -0.928 local terms energy: -74.599871 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -7.724 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: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -382.396761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.396761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.396761 (E_RNA) where: Base-Base interactions energy: -270.102 where: short stacking energy: -125.539 Base-Backbone interact. energy: -0.060 local terms energy: -112.234444 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -17.588 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: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -384.002028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.002028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.002028 (E_RNA) where: Base-Base interactions energy: -258.395 where: short stacking energy: -118.595 Base-Backbone interact. energy: -0.037 local terms energy: -125.570844 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -377.201032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.201032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.201032 (E_RNA) where: Base-Base interactions energy: -260.272 where: short stacking energy: -118.122 Base-Backbone interact. energy: -0.108 local terms energy: -116.821725 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -10.555 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: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -303.135586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.135586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.135586 (E_RNA) where: Base-Base interactions energy: -199.953 where: short stacking energy: -86.934 Base-Backbone interact. energy: 0.012 local terms energy: -103.194238 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -15.970 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: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -273.571530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.571530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.571530 (E_RNA) where: Base-Base interactions energy: -173.393 where: short stacking energy: -85.329 Base-Backbone interact. energy: -0.205 local terms energy: -99.974074 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -193.934563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.934563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.934563 (E_RNA) where: Base-Base interactions energy: -104.901 where: short stacking energy: -56.481 Base-Backbone interact. energy: -0.104 local terms energy: -88.929517 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -10.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -255.113792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.113792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.113792 (E_RNA) where: Base-Base interactions energy: -147.498 where: short stacking energy: -72.578 Base-Backbone interact. energy: 0.603 local terms energy: -108.218684 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -199.258097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.258097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.258097 (E_RNA) where: Base-Base interactions energy: -116.471 where: short stacking energy: -65.547 Base-Backbone interact. energy: 2.118 local terms energy: -84.904931 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -12.362 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: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -117.909573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.909573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.909573 (E_RNA) where: Base-Base interactions energy: -56.518 where: short stacking energy: -29.336 Base-Backbone interact. energy: -0.021 local terms energy: -61.370372 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -9.220 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: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -109.773525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.773525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.773525 (E_RNA) where: Base-Base interactions energy: -35.384 where: short stacking energy: -32.747 Base-Backbone interact. energy: 0.198 local terms energy: -74.587537 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -378.154567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.154567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.154567 (E_RNA) where: Base-Base interactions energy: -251.566 where: short stacking energy: -115.809 Base-Backbone interact. energy: -0.278 local terms energy: -126.310088 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -377.847531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.847531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.847531 (E_RNA) where: Base-Base interactions energy: -246.461 where: short stacking energy: -111.475 Base-Backbone interact. energy: -0.531 local terms energy: -130.855392 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -22.363 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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -377.257510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.257510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.257510 (E_RNA) where: Base-Base interactions energy: -255.739 where: short stacking energy: -113.905 Base-Backbone interact. energy: -0.424 local terms energy: -121.094785 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -316.361799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.361799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.361799 (E_RNA) where: Base-Base interactions energy: -207.227 where: short stacking energy: -92.100 Base-Backbone interact. energy: -1.058 local terms energy: -108.076987 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -25.225 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: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -303.912228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.912228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.912228 (E_RNA) where: Base-Base interactions energy: -191.334 where: short stacking energy: -85.839 Base-Backbone interact. energy: -0.607 local terms energy: -111.970434 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -25.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -254.794367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.794367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.794367 (E_RNA) where: Base-Base interactions energy: -159.035 where: short stacking energy: -79.200 Base-Backbone interact. energy: -0.113 local terms energy: -95.645556 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -21.307 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: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -197.403931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.403931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.403931 (E_RNA) where: Base-Base interactions energy: -101.610 where: short stacking energy: -56.532 Base-Backbone interact. energy: -0.927 local terms energy: -94.866137 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -127.134600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.134600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.134600 (E_RNA) where: Base-Base interactions energy: -54.530 where: short stacking energy: -34.805 Base-Backbone interact. energy: 0.435 local terms energy: -73.039594 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -164.010371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.010371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.010371 (E_RNA) where: Base-Base interactions energy: -97.911 where: short stacking energy: -44.877 Base-Backbone interact. energy: -0.168 local terms energy: -65.931168 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -2.205 tors. eta vs tors. theta energy: -8.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -96.248088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.248088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.248088 (E_RNA) where: Base-Base interactions energy: -30.722 where: short stacking energy: -28.910 Base-Backbone interact. energy: -0.180 local terms energy: -65.345924 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -389.978582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.978582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.978582 (E_RNA) where: Base-Base interactions energy: -259.699 where: short stacking energy: -121.776 Base-Backbone interact. energy: -0.000 local terms energy: -130.279623 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -382.912984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.912984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.912984 (E_RNA) where: Base-Base interactions energy: -263.136 where: short stacking energy: -120.638 Base-Backbone interact. energy: -0.004 local terms energy: -119.773059 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -36.458 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: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -366.936698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.936698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.936698 (E_RNA) where: Base-Base interactions energy: -256.602 where: short stacking energy: -111.091 Base-Backbone interact. energy: -0.669 local terms energy: -109.665506 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -18.071 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: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -319.442264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.442264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.442264 (E_RNA) where: Base-Base interactions energy: -202.201 where: short stacking energy: -88.515 Base-Backbone interact. energy: -0.569 local terms energy: -116.671735 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -321.905943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.905943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.905943 (E_RNA) where: Base-Base interactions energy: -205.066 where: short stacking energy: -83.375 Base-Backbone interact. energy: -1.277 local terms energy: -115.562672 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -24.387 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -287.941232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.941232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.941232 (E_RNA) where: Base-Base interactions energy: -188.927 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.085 local terms energy: -98.929625 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -229.024386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.024386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.024386 (E_RNA) where: Base-Base interactions energy: -140.261 where: short stacking energy: -69.857 Base-Backbone interact. energy: -0.512 local terms energy: -88.251194 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -12.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -135.136353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.136353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.136353 (E_RNA) where: Base-Base interactions energy: -65.811 where: short stacking energy: -47.497 Base-Backbone interact. energy: -1.586 local terms energy: -67.739391 where: bonds (distance) C4'-P energy: -9.960 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -10.534 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: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -170.305004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.305004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.305004 (E_RNA) where: Base-Base interactions energy: -91.915 where: short stacking energy: -50.901 Base-Backbone interact. energy: -0.057 local terms energy: -78.333119 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -109.480396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.480396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.480396 (E_RNA) where: Base-Base interactions energy: -38.702 where: short stacking energy: -39.590 Base-Backbone interact. energy: -0.501 local terms energy: -70.277448 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -388.985721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.985721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.985721 (E_RNA) where: Base-Base interactions energy: -266.099 where: short stacking energy: -121.102 Base-Backbone interact. energy: 0.631 local terms energy: -123.517484 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -376.570511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.570511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.570511 (E_RNA) where: Base-Base interactions energy: -260.686 where: short stacking energy: -111.762 Base-Backbone interact. energy: -0.277 local terms energy: -115.607242 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -33.219 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: 59 Temperature: 1.000000 Total energy: -375.140510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.140510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.140510 (E_RNA) where: Base-Base interactions energy: -255.674 where: short stacking energy: -117.374 Base-Backbone interact. energy: -0.628 local terms energy: -118.838414 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -16.732 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: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -339.474398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.474398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.474398 (E_RNA) where: Base-Base interactions energy: -230.410 where: short stacking energy: -100.105 Base-Backbone interact. energy: -0.413 local terms energy: -108.651174 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -29.455 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: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -328.907535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.907535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.907535 (E_RNA) where: Base-Base interactions energy: -231.967 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.216 local terms energy: -96.724398 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -29.193 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: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -263.896510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.896510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.896510 (E_RNA) where: Base-Base interactions energy: -170.931 where: short stacking energy: -75.925 Base-Backbone interact. energy: -0.090 local terms energy: -92.875830 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -219.767530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.767530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.767530 (E_RNA) where: Base-Base interactions energy: -139.469 where: short stacking energy: -57.661 Base-Backbone interact. energy: -1.871 local terms energy: -78.427678 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -206.330017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.330017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.330017 (E_RNA) where: Base-Base interactions energy: -116.995 where: short stacking energy: -56.905 Base-Backbone interact. energy: -0.239 local terms energy: -89.096246 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -15.547 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: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -114.348800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.348800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.348800 (E_RNA) where: Base-Base interactions energy: -43.472 where: short stacking energy: -42.921 Base-Backbone interact. energy: -0.082 local terms energy: -70.794503 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -104.397540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.397540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.397540 (E_RNA) where: Base-Base interactions energy: -38.033 where: short stacking energy: -28.603 Base-Backbone interact. energy: -0.225 local terms energy: -66.139194 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -388.345314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.345314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.345314 (E_RNA) where: Base-Base interactions energy: -258.709 where: short stacking energy: -115.590 Base-Backbone interact. energy: -0.016 local terms energy: -129.620941 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -33.930 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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -381.856893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.856893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.856893 (E_RNA) where: Base-Base interactions energy: -257.024 where: short stacking energy: -111.840 Base-Backbone interact. energy: -0.020 local terms energy: -124.813290 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -384.341788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.341788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.341788 (E_RNA) where: Base-Base interactions energy: -274.409 where: short stacking energy: -126.268 Base-Backbone interact. energy: -0.794 local terms energy: -109.139381 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -351.609068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.609068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.609068 (E_RNA) where: Base-Base interactions energy: -239.503 where: short stacking energy: -104.054 Base-Backbone interact. energy: -0.888 local terms energy: -111.217154 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -331.407200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.407200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.407200 (E_RNA) where: Base-Base interactions energy: -224.136 where: short stacking energy: -87.718 Base-Backbone interact. energy: -0.234 local terms energy: -107.037750 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -24.932 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: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -264.228909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.228909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.228909 (E_RNA) where: Base-Base interactions energy: -174.449 where: short stacking energy: -78.591 Base-Backbone interact. energy: -0.888 local terms energy: -88.891948 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -165.793098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.793098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.793098 (E_RNA) where: Base-Base interactions energy: -93.600 where: short stacking energy: -42.946 Base-Backbone interact. energy: -0.542 local terms energy: -71.651147 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -218.774951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.774951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.774951 (E_RNA) where: Base-Base interactions energy: -132.527 where: short stacking energy: -60.560 Base-Backbone interact. energy: -2.128 local terms energy: -84.120042 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -126.034337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.034337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.034337 (E_RNA) where: Base-Base interactions energy: -53.323 where: short stacking energy: -49.367 Base-Backbone interact. energy: -0.851 local terms energy: -71.859825 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -120.082696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.082696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.082696 (E_RNA) where: Base-Base interactions energy: -54.483 where: short stacking energy: -43.714 Base-Backbone interact. energy: 0.067 local terms energy: -65.665986 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -387.556629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.556629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.556629 (E_RNA) where: Base-Base interactions energy: -268.758 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.306 local terms energy: -118.492579 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -33.901 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: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -384.759586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.759586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.759586 (E_RNA) where: Base-Base interactions energy: -265.120 where: short stacking energy: -118.148 Base-Backbone interact. energy: -0.487 local terms energy: -119.152850 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -35.912 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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -373.128113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.128113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.128113 (E_RNA) where: Base-Base interactions energy: -259.744 where: short stacking energy: -113.428 Base-Backbone interact. energy: -0.149 local terms energy: -113.234874 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -332.297187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.297187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.297187 (E_RNA) where: Base-Base interactions energy: -211.555 where: short stacking energy: -98.386 Base-Backbone interact. energy: -3.545 local terms energy: -117.197251 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -328.396747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.396747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.396747 (E_RNA) where: Base-Base interactions energy: -220.369 where: short stacking energy: -96.302 Base-Backbone interact. energy: -0.034 local terms energy: -107.993639 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -284.017765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.017765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.017765 (E_RNA) where: Base-Base interactions energy: -178.876 where: short stacking energy: -73.620 Base-Backbone interact. energy: -0.025 local terms energy: -105.116872 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -127.785223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.785223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.785223 (E_RNA) where: Base-Base interactions energy: -65.879 where: short stacking energy: -40.809 Base-Backbone interact. energy: 1.037 local terms energy: -62.943716 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -142.207105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.207105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.207105 (E_RNA) where: Base-Base interactions energy: -72.768 where: short stacking energy: -50.178 Base-Backbone interact. energy: 0.070 local terms energy: -69.508655 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -8.041 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: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -123.586111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.586111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.586111 (E_RNA) where: Base-Base interactions energy: -52.247 where: short stacking energy: -36.323 Base-Backbone interact. energy: -0.803 local terms energy: -70.535911 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: 1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -105.305619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.305619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.305619 (E_RNA) where: Base-Base interactions energy: -30.082 where: short stacking energy: -30.082 Base-Backbone interact. energy: -0.037 local terms energy: -75.187193 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -393.182085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.182085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.182085 (E_RNA) where: Base-Base interactions energy: -261.123 where: short stacking energy: -124.087 Base-Backbone interact. energy: -1.455 local terms energy: -130.604424 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -35.884 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: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -384.333123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.333123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.333123 (E_RNA) where: Base-Base interactions energy: -262.780 where: short stacking energy: -113.281 Base-Backbone interact. energy: -0.198 local terms energy: -121.355460 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -382.421657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.421657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.421657 (E_RNA) where: Base-Base interactions energy: -259.518 where: short stacking energy: -116.571 Base-Backbone interact. energy: -0.509 local terms energy: -122.394164 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.559 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: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -340.932611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.932611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.932611 (E_RNA) where: Base-Base interactions energy: -231.161 where: short stacking energy: -93.747 Base-Backbone interact. energy: -0.550 local terms energy: -109.221544 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -317.421312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.421312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.421312 (E_RNA) where: Base-Base interactions energy: -223.787 where: short stacking energy: -91.887 Base-Backbone interact. energy: -0.109 local terms energy: -93.525662 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -269.471698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.471698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.471698 (E_RNA) where: Base-Base interactions energy: -170.859 where: short stacking energy: -73.906 Base-Backbone interact. energy: -1.039 local terms energy: -97.574000 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -143.310960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.310960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.310960 (E_RNA) where: Base-Base interactions energy: -80.519 where: short stacking energy: -34.623 Base-Backbone interact. energy: 0.124 local terms energy: -62.916053 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: 1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -124.447732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.447732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.447732 (E_RNA) where: Base-Base interactions energy: -58.584 where: short stacking energy: -54.223 Base-Backbone interact. energy: -0.356 local terms energy: -65.507585 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -115.297193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.297193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.297193 (E_RNA) where: Base-Base interactions energy: -44.011 where: short stacking energy: -31.007 Base-Backbone interact. energy: -0.409 local terms energy: -70.876956 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -5.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -115.282073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.282073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.282073 (E_RNA) where: Base-Base interactions energy: -46.096 where: short stacking energy: -39.957 Base-Backbone interact. energy: -0.166 local terms energy: -69.020392 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: -5.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -390.662725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.662725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.662725 (E_RNA) where: Base-Base interactions energy: -266.631 where: short stacking energy: -117.173 Base-Backbone interact. energy: -0.002 local terms energy: -124.029440 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -388.973132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.973132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.973132 (E_RNA) where: Base-Base interactions energy: -265.485 where: short stacking energy: -115.086 Base-Backbone interact. energy: -0.414 local terms energy: -123.073901 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -17.303 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -379.000258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.000258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.000258 (E_RNA) where: Base-Base interactions energy: -263.254 where: short stacking energy: -116.637 Base-Backbone interact. energy: -0.576 local terms energy: -115.170490 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -31.617 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: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -354.361043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.361043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.361043 (E_RNA) where: Base-Base interactions energy: -251.667 where: short stacking energy: -91.455 Base-Backbone interact. energy: -0.136 local terms energy: -102.558108 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -307.579487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.579487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.579487 (E_RNA) where: Base-Base interactions energy: -194.821 where: short stacking energy: -82.043 Base-Backbone interact. energy: -0.497 local terms energy: -112.261758 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -15.295 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -279.881183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.881183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.881183 (E_RNA) where: Base-Base interactions energy: -178.875 where: short stacking energy: -76.947 Base-Backbone interact. energy: -0.493 local terms energy: -100.512701 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -24.428 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: 63 Temperature: 1.200000 Total energy: -147.098627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.098627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.098627 (E_RNA) where: Base-Base interactions energy: -62.666 where: short stacking energy: -38.829 Base-Backbone interact. energy: -1.644 local terms energy: -82.789412 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -122.689545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.689545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.689545 (E_RNA) where: Base-Base interactions energy: -48.731 where: short stacking energy: -35.287 Base-Backbone interact. energy: -0.711 local terms energy: -73.247941 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -117.611307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.611307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.611307 (E_RNA) where: Base-Base interactions energy: -41.662 where: short stacking energy: -40.187 Base-Backbone interact. energy: -0.725 local terms energy: -75.224137 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -105.519613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.519613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.519613 (E_RNA) where: Base-Base interactions energy: -35.472 where: short stacking energy: -31.894 Base-Backbone interact. energy: -0.288 local terms energy: -69.759643 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: 0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -391.586354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.586354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.586354 (E_RNA) where: Base-Base interactions energy: -270.726 where: short stacking energy: -123.456 Base-Backbone interact. energy: -1.081 local terms energy: -119.778685 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -389.540281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.540281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.540281 (E_RNA) where: Base-Base interactions energy: -259.295 where: short stacking energy: -120.290 Base-Backbone interact. energy: -0.115 local terms energy: -130.130744 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -378.307093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.307093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.307093 (E_RNA) where: Base-Base interactions energy: -261.873 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.174 local terms energy: -116.260479 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -35.063 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: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -336.635431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.635431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.635431 (E_RNA) where: Base-Base interactions energy: -221.117 where: short stacking energy: -101.181 Base-Backbone interact. energy: -0.930 local terms energy: -114.587702 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -320.763158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.763158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.763158 (E_RNA) where: Base-Base interactions energy: -208.676 where: short stacking energy: -97.037 Base-Backbone interact. energy: -1.074 local terms energy: -111.012986 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -272.713148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.713148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.713148 (E_RNA) where: Base-Base interactions energy: -170.547 where: short stacking energy: -85.881 Base-Backbone interact. energy: -0.090 local terms energy: -102.075646 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -128.350252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.350252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.350252 (E_RNA) where: Base-Base interactions energy: -47.175 where: short stacking energy: -31.673 Base-Backbone interact. energy: 0.527 local terms energy: -81.702065 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -9.223 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -131.285579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.285579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.285579 (E_RNA) where: Base-Base interactions energy: -56.616 where: short stacking energy: -42.719 Base-Backbone interact. energy: -0.455 local terms energy: -74.215279 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -122.424619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.424619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.424619 (E_RNA) where: Base-Base interactions energy: -46.554 where: short stacking energy: -39.367 Base-Backbone interact. energy: 0.861 local terms energy: -76.731886 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -8.001 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: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -103.866380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.866380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.866380 (E_RNA) where: Base-Base interactions energy: -34.917 where: short stacking energy: -30.006 Base-Backbone interact. energy: -0.552 local terms energy: -68.396733 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -11.257 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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -386.909869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.909869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.909869 (E_RNA) where: Base-Base interactions energy: -264.305 where: short stacking energy: -119.760 Base-Backbone interact. energy: -0.966 local terms energy: -121.638999 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -388.841183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.841183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.841183 (E_RNA) where: Base-Base interactions energy: -257.513 where: short stacking energy: -118.354 Base-Backbone interact. energy: -0.004 local terms energy: -131.324025 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -22.036 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: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -372.305520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.305520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.305520 (E_RNA) where: Base-Base interactions energy: -260.885 where: short stacking energy: -116.751 Base-Backbone interact. energy: -0.001 local terms energy: -111.420046 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -29.874 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: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -334.374455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.374455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.374455 (E_RNA) where: Base-Base interactions energy: -232.517 where: short stacking energy: -90.195 Base-Backbone interact. energy: -0.344 local terms energy: -101.513689 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -27.209 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: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -323.430101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.430101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.430101 (E_RNA) where: Base-Base interactions energy: -203.360 where: short stacking energy: -95.164 Base-Backbone interact. energy: -0.003 local terms energy: -120.067510 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -253.034622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.034622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.034622 (E_RNA) where: Base-Base interactions energy: -152.630 where: short stacking energy: -62.323 Base-Backbone interact. energy: 1.493 local terms energy: -101.898233 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -133.190580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.190580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.190580 (E_RNA) where: Base-Base interactions energy: -61.497 where: short stacking energy: -50.328 Base-Backbone interact. energy: -0.372 local terms energy: -71.321896 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: 0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -131.851381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.851381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.851381 (E_RNA) where: Base-Base interactions energy: -54.148 where: short stacking energy: -43.392 Base-Backbone interact. energy: -0.492 local terms energy: -77.211023 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -7.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -120.283607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.283607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.283607 (E_RNA) where: Base-Base interactions energy: -50.884 where: short stacking energy: -43.137 Base-Backbone interact. energy: -0.447 local terms energy: -68.952780 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -3.801 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: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -119.319702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.319702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.319702 (E_RNA) where: Base-Base interactions energy: -38.683 where: short stacking energy: -36.999 Base-Backbone interact. energy: 2.284 local terms energy: -82.920643 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -396.251519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.251519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.251519 (E_RNA) where: Base-Base interactions energy: -272.671 where: short stacking energy: -128.337 Base-Backbone interact. energy: -0.012 local terms energy: -123.569251 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -388.666421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.666421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.666421 (E_RNA) where: Base-Base interactions energy: -269.797 where: short stacking energy: -107.367 Base-Backbone interact. energy: -0.046 local terms energy: -118.822730 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -383.947097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.947097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.947097 (E_RNA) where: Base-Base interactions energy: -258.701 where: short stacking energy: -117.485 Base-Backbone interact. energy: -0.019 local terms energy: -125.227146 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -329.060505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.060505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.060505 (E_RNA) where: Base-Base interactions energy: -235.298 where: short stacking energy: -94.505 Base-Backbone interact. energy: -0.423 local terms energy: -93.339800 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -23.125 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: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -263.344807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.344807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.344807 (E_RNA) where: Base-Base interactions energy: -163.410 where: short stacking energy: -65.897 Base-Backbone interact. energy: 0.136 local terms energy: -100.070542 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -285.669074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.669074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.669074 (E_RNA) where: Base-Base interactions energy: -191.912 where: short stacking energy: -84.203 Base-Backbone interact. energy: -0.825 local terms energy: -92.932460 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -20.662 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -126.447235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.447235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.447235 (E_RNA) where: Base-Base interactions energy: -51.137 where: short stacking energy: -45.841 Base-Backbone interact. energy: 0.472 local terms energy: -75.782929 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -128.733761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.733761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.733761 (E_RNA) where: Base-Base interactions energy: -52.464 where: short stacking energy: -47.755 Base-Backbone interact. energy: -0.254 local terms energy: -76.015868 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -110.731816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.731816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.731816 (E_RNA) where: Base-Base interactions energy: -42.692 where: short stacking energy: -38.078 Base-Backbone interact. energy: -0.151 local terms energy: -67.888114 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: 1.784 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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -94.902564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.902564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.902564 (E_RNA) where: Base-Base interactions energy: -36.722 where: short stacking energy: -26.895 Base-Backbone interact. energy: -0.476 local terms energy: -57.704640 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: 7.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -399.079799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.079799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.079799 (E_RNA) where: Base-Base interactions energy: -276.605 where: short stacking energy: -127.029 Base-Backbone interact. energy: -0.321 local terms energy: -122.154265 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -19.881 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: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -388.546576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.546576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.546576 (E_RNA) where: Base-Base interactions energy: -266.982 where: short stacking energy: -121.346 Base-Backbone interact. energy: -0.594 local terms energy: -120.970911 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -17.357 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: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -377.119853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.119853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.119853 (E_RNA) where: Base-Base interactions energy: -256.358 where: short stacking energy: -113.571 Base-Backbone interact. energy: -0.059 local terms energy: -120.702851 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -20.774 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: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -279.194027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.194027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.194027 (E_RNA) where: Base-Base interactions energy: -168.114 where: short stacking energy: -81.204 Base-Backbone interact. energy: -0.454 local terms energy: -110.626252 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -353.138384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.138384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.138384 (E_RNA) where: Base-Base interactions energy: -235.446 where: short stacking energy: -101.634 Base-Backbone interact. energy: 0.099 local terms energy: -117.792220 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -33.663 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: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -273.811730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.811730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.811730 (E_RNA) where: Base-Base interactions energy: -187.962 where: short stacking energy: -80.645 Base-Backbone interact. energy: -0.257 local terms energy: -85.591951 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -131.982005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.982005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.982005 (E_RNA) where: Base-Base interactions energy: -43.091 where: short stacking energy: -33.380 Base-Backbone interact. energy: -0.372 local terms energy: -88.519575 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -131.987814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.987814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.987814 (E_RNA) where: Base-Base interactions energy: -56.895 where: short stacking energy: -41.696 Base-Backbone interact. energy: -0.173 local terms energy: -74.920017 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -113.440627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.440627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.440627 (E_RNA) where: Base-Base interactions energy: -29.257 where: short stacking energy: -21.863 Base-Backbone interact. energy: -0.885 local terms energy: -83.298725 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -2.570 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: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -107.872088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.872088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.872088 (E_RNA) where: Base-Base interactions energy: -42.385 where: short stacking energy: -40.957 Base-Backbone interact. energy: 2.819 local terms energy: -68.305483 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -393.519612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.519612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.519612 (E_RNA) where: Base-Base interactions energy: -269.378 where: short stacking energy: -122.320 Base-Backbone interact. energy: -0.023 local terms energy: -124.118503 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -390.990272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.990272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.990272 (E_RNA) where: Base-Base interactions energy: -264.214 where: short stacking energy: -119.879 Base-Backbone interact. energy: -0.013 local terms energy: -126.763513 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -16.236 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: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -369.673371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.673371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.673371 (E_RNA) where: Base-Base interactions energy: -250.505 where: short stacking energy: -107.111 Base-Backbone interact. energy: -0.015 local terms energy: -119.153408 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -280.378037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.378037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.378037 (E_RNA) where: Base-Base interactions energy: -180.291 where: short stacking energy: -82.047 Base-Backbone interact. energy: -0.132 local terms energy: -99.955899 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -18.123 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: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -339.849157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.849157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.849157 (E_RNA) where: Base-Base interactions energy: -228.797 where: short stacking energy: -94.385 Base-Backbone interact. energy: -0.834 local terms energy: -110.218139 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -16.063 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: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -294.382166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.382166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.382166 (E_RNA) where: Base-Base interactions energy: -186.400 where: short stacking energy: -85.376 Base-Backbone interact. energy: -0.208 local terms energy: -107.773883 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -24.129 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: 68 Temperature: 1.200000 Total energy: -131.760942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.760942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.760942 (E_RNA) where: Base-Base interactions energy: -58.759 where: short stacking energy: -37.654 Base-Backbone interact. energy: 0.219 local terms energy: -73.220862 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -2.627 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: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -120.846571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.846571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.846571 (E_RNA) where: Base-Base interactions energy: -53.533 where: short stacking energy: -48.876 Base-Backbone interact. energy: -0.346 local terms energy: -66.967791 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -129.553922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.553922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.553922 (E_RNA) where: Base-Base interactions energy: -50.020 where: short stacking energy: -50.020 Base-Backbone interact. energy: 2.063 local terms energy: -81.596301 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -102.646697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.646697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.646697 (E_RNA) where: Base-Base interactions energy: -34.345 where: short stacking energy: -31.535 Base-Backbone interact. energy: 0.948 local terms energy: -69.249902 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -392.621786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.621786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.621786 (E_RNA) where: Base-Base interactions energy: -270.193 where: short stacking energy: -129.296 Base-Backbone interact. energy: -0.131 local terms energy: -122.297248 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -371.575746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.575746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.575746 (E_RNA) where: Base-Base interactions energy: -247.258 where: short stacking energy: -103.548 Base-Backbone interact. energy: -0.172 local terms energy: -124.145626 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -382.444036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.444036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.444036 (E_RNA) where: Base-Base interactions energy: -264.155 where: short stacking energy: -113.612 Base-Backbone interact. energy: -0.028 local terms energy: -118.260637 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -32.952 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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -331.551341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.551341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.551341 (E_RNA) where: Base-Base interactions energy: -224.342 where: short stacking energy: -87.751 Base-Backbone interact. energy: -0.680 local terms energy: -106.528932 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -27.138 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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -275.079799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.079799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.079799 (E_RNA) where: Base-Base interactions energy: -179.604 where: short stacking energy: -67.592 Base-Backbone interact. energy: -1.885 local terms energy: -93.590984 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -311.202707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.202707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.202707 (E_RNA) where: Base-Base interactions energy: -213.067 where: short stacking energy: -83.498 Base-Backbone interact. energy: -0.077 local terms energy: -98.059002 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -25.099 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: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -120.206537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.206537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.206537 (E_RNA) where: Base-Base interactions energy: -52.883 where: short stacking energy: -33.944 Base-Backbone interact. energy: -0.301 local terms energy: -67.022758 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: 2.147 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: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -137.547014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.547014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.547014 (E_RNA) where: Base-Base interactions energy: -57.051 where: short stacking energy: -53.242 Base-Backbone interact. energy: -0.538 local terms energy: -79.957245 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -118.831377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.831377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.831377 (E_RNA) where: Base-Base interactions energy: -39.440 where: short stacking energy: -35.877 Base-Backbone interact. energy: 0.241 local terms energy: -79.632174 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -106.323198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.323198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.323198 (E_RNA) where: Base-Base interactions energy: -37.637 where: short stacking energy: -27.702 Base-Backbone interact. energy: -0.212 local terms energy: -68.474546 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -2.918 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -389.485622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.485622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.485622 (E_RNA) where: Base-Base interactions energy: -264.889 where: short stacking energy: -125.118 Base-Backbone interact. energy: 0.082 local terms energy: -124.678474 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -380.207872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.207872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.207872 (E_RNA) where: Base-Base interactions energy: -257.337 where: short stacking energy: -121.087 Base-Backbone interact. energy: -0.632 local terms energy: -122.238371 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -19.203 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: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -349.043034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.043034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.043034 (E_RNA) where: Base-Base interactions energy: -231.703 where: short stacking energy: -92.260 Base-Backbone interact. energy: -0.086 local terms energy: -117.254366 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -370.500019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.500019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.500019 (E_RNA) where: Base-Base interactions energy: -248.621 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.018 local terms energy: -121.861356 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -37.773 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: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -308.081052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.081052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.081052 (E_RNA) where: Base-Base interactions energy: -205.006 where: short stacking energy: -85.928 Base-Backbone interact. energy: -1.185 local terms energy: -101.890378 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -259.015772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.015772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.015772 (E_RNA) where: Base-Base interactions energy: -167.222 where: short stacking energy: -71.410 Base-Backbone interact. energy: -0.310 local terms energy: -91.483564 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -143.440256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.440256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.440256 (E_RNA) where: Base-Base interactions energy: -62.268 where: short stacking energy: -51.191 Base-Backbone interact. energy: -0.191 local terms energy: -80.981790 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -9.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -123.545315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.545315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.545315 (E_RNA) where: Base-Base interactions energy: -42.958 where: short stacking energy: -42.098 Base-Backbone interact. energy: -0.147 local terms energy: -80.440476 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -10.065 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: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -154.418399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.418399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.418399 (E_RNA) where: Base-Base interactions energy: -81.949 where: short stacking energy: -46.836 Base-Backbone interact. energy: -0.142 local terms energy: -72.328072 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -9.699 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -12.230 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: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -110.617121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.617121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.617121 (E_RNA) where: Base-Base interactions energy: -53.906 where: short stacking energy: -45.455 Base-Backbone interact. energy: 0.979 local terms energy: -57.690553 where: bonds (distance) C4'-P energy: -7.949 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -397.318785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.318785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.318785 (E_RNA) where: Base-Base interactions energy: -271.431 where: short stacking energy: -121.856 Base-Backbone interact. energy: -0.005 local terms energy: -125.883132 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -394.512526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.512526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.512526 (E_RNA) where: Base-Base interactions energy: -266.313 where: short stacking energy: -122.860 Base-Backbone interact. energy: -0.080 local terms energy: -128.118937 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -37.094 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -361.189939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.189939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.189939 (E_RNA) where: Base-Base interactions energy: -239.651 where: short stacking energy: -102.420 Base-Backbone interact. energy: -0.003 local terms energy: -121.535767 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -359.891056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.891056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.891056 (E_RNA) where: Base-Base interactions energy: -251.695 where: short stacking energy: -105.765 Base-Backbone interact. energy: -0.323 local terms energy: -107.873171 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -303.604671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.604671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.604671 (E_RNA) where: Base-Base interactions energy: -196.766 where: short stacking energy: -89.249 Base-Backbone interact. energy: -0.095 local terms energy: -106.744125 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -303.750977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.750977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.750977 (E_RNA) where: Base-Base interactions energy: -192.798 where: short stacking energy: -81.769 Base-Backbone interact. energy: -0.323 local terms energy: -110.630265 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -135.314718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.314718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.314718 (E_RNA) where: Base-Base interactions energy: -61.081 where: short stacking energy: -46.720 Base-Backbone interact. energy: 5.080 local terms energy: -79.314140 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -180.476858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.476858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.476858 (E_RNA) where: Base-Base interactions energy: -98.386 where: short stacking energy: -44.062 Base-Backbone interact. energy: -0.448 local terms energy: -81.643290 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -127.482753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.482753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.482753 (E_RNA) where: Base-Base interactions energy: -49.706 where: short stacking energy: -49.181 Base-Backbone interact. energy: -0.449 local terms energy: -77.328172 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -108.200945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.200945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.200945 (E_RNA) where: Base-Base interactions energy: -39.685 where: short stacking energy: -31.236 Base-Backbone interact. energy: 0.426 local terms energy: -68.942811 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -1.081 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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -388.566998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.566998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.566998 (E_RNA) where: Base-Base interactions energy: -264.271 where: short stacking energy: -109.951 Base-Backbone interact. energy: -1.202 local terms energy: -123.094897 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -382.648724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.648724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.648724 (E_RNA) where: Base-Base interactions energy: -257.837 where: short stacking energy: -123.981 Base-Backbone interact. energy: -0.142 local terms energy: -124.669469 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -14.412 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: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -360.713047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.713047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.713047 (E_RNA) where: Base-Base interactions energy: -250.300 where: short stacking energy: -103.978 Base-Backbone interact. energy: -0.000 local terms energy: -110.412391 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -349.161311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.161311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.161311 (E_RNA) where: Base-Base interactions energy: -234.497 where: short stacking energy: -104.810 Base-Backbone interact. energy: -0.002 local terms energy: -114.662297 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -321.613796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.613796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.613796 (E_RNA) where: Base-Base interactions energy: -217.489 where: short stacking energy: -84.911 Base-Backbone interact. energy: -0.005 local terms energy: -104.119086 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -312.800427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800427 (E_RNA) where: Base-Base interactions energy: -211.040 where: short stacking energy: -89.560 Base-Backbone interact. energy: -0.954 local terms energy: -100.806314 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -182.179307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.179307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.179307 (E_RNA) where: Base-Base interactions energy: -108.849 where: short stacking energy: -67.512 Base-Backbone interact. energy: -0.981 local terms energy: -72.349078 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -12.792 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: 72 Temperature: 1.250000 Total energy: -118.443599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.443599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.443599 (E_RNA) where: Base-Base interactions energy: -46.962 where: short stacking energy: -38.300 Base-Backbone interact. energy: -1.206 local terms energy: -70.275223 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -12.631 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: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -112.746972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.746972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.746972 (E_RNA) where: Base-Base interactions energy: -54.854 where: short stacking energy: -36.356 Base-Backbone interact. energy: -0.168 local terms energy: -57.725045 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: 3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -111.447096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.447096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.447096 (E_RNA) where: Base-Base interactions energy: -38.285 where: short stacking energy: -35.014 Base-Backbone interact. energy: 0.553 local terms energy: -73.715703 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -1.259 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: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -398.090604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.090604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.090604 (E_RNA) where: Base-Base interactions energy: -266.630 where: short stacking energy: -118.006 Base-Backbone interact. energy: -1.055 local terms energy: -130.405759 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -388.986898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.986898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.986898 (E_RNA) where: Base-Base interactions energy: -262.780 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.001 local terms energy: -126.205564 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -360.078326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.078326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.078326 (E_RNA) where: Base-Base interactions energy: -238.240 where: short stacking energy: -102.336 Base-Backbone interact. energy: -0.006 local terms energy: -121.832803 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -32.968 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: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -329.760355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.760355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.760355 (E_RNA) where: Base-Base interactions energy: -224.729 where: short stacking energy: -94.350 Base-Backbone interact. energy: 0.146 local terms energy: -105.178181 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -336.068736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.068736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.068736 (E_RNA) where: Base-Base interactions energy: -222.620 where: short stacking energy: -93.557 Base-Backbone interact. energy: -0.001 local terms energy: -113.448602 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -296.005372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.005372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.005372 (E_RNA) where: Base-Base interactions energy: -196.326 where: short stacking energy: -86.238 Base-Backbone interact. energy: -0.170 local terms energy: -99.509415 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -21.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -186.732540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.732540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.732540 (E_RNA) where: Base-Base interactions energy: -109.574 where: short stacking energy: -56.295 Base-Backbone interact. energy: -0.163 local terms energy: -76.995450 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -11.065 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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -130.657022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.657022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.657022 (E_RNA) where: Base-Base interactions energy: -62.828 where: short stacking energy: -41.068 Base-Backbone interact. energy: 2.243 local terms energy: -70.071325 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -3.893 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: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -109.062195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.062195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.062195 (E_RNA) where: Base-Base interactions energy: -36.029 where: short stacking energy: -31.424 Base-Backbone interact. energy: 0.570 local terms energy: -73.602603 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -149.166283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.166283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.166283 (E_RNA) where: Base-Base interactions energy: -84.554 where: short stacking energy: -29.059 Base-Backbone interact. energy: -0.482 local terms energy: -64.129844 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -1.745 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: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -398.689618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.689618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.689618 (E_RNA) where: Base-Base interactions energy: -269.100 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.000 local terms energy: -129.589727 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -34.794 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: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -385.566629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.566629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.566629 (E_RNA) where: Base-Base interactions energy: -264.507 where: short stacking energy: -113.957 Base-Backbone interact. energy: -0.218 local terms energy: -120.841278 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -22.217 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: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -394.065819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.065819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.065819 (E_RNA) where: Base-Base interactions energy: -264.698 where: short stacking energy: -124.077 Base-Backbone interact. energy: -0.463 local terms energy: -128.905443 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -310.613479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.613479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.613479 (E_RNA) where: Base-Base interactions energy: -207.402 where: short stacking energy: -89.092 Base-Backbone interact. energy: -0.512 local terms energy: -102.699500 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -317.334418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.334418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.334418 (E_RNA) where: Base-Base interactions energy: -213.887 where: short stacking energy: -88.635 Base-Backbone interact. energy: -0.131 local terms energy: -103.316656 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -314.968285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.968285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.968285 (E_RNA) where: Base-Base interactions energy: -212.805 where: short stacking energy: -90.347 Base-Backbone interact. energy: -0.791 local terms energy: -101.372795 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -23.235 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: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -154.812584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.812584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.812584 (E_RNA) where: Base-Base interactions energy: -78.834 where: short stacking energy: -37.772 Base-Backbone interact. energy: -0.489 local terms energy: -75.489962 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -4.961 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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -187.392780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.392780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.392780 (E_RNA) where: Base-Base interactions energy: -100.944 where: short stacking energy: -56.471 Base-Backbone interact. energy: -0.431 local terms energy: -86.018051 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -172.513746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.513746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.513746 (E_RNA) where: Base-Base interactions energy: -101.198 where: short stacking energy: -45.628 Base-Backbone interact. energy: -0.075 local terms energy: -71.241640 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -94.448814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.448814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.448814 (E_RNA) where: Base-Base interactions energy: -38.081 where: short stacking energy: -38.081 Base-Backbone interact. energy: 1.684 local terms energy: -58.051821 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -0.866 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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -396.085764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.085764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.085764 (E_RNA) where: Base-Base interactions energy: -268.985 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.756 local terms energy: -126.345141 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -38.519 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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -381.890547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.890547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.890547 (E_RNA) where: Base-Base interactions energy: -253.247 where: short stacking energy: -117.613 Base-Backbone interact. energy: -0.052 local terms energy: -128.590788 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -36.060 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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -387.440296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.440296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.440296 (E_RNA) where: Base-Base interactions energy: -267.101 where: short stacking energy: -121.454 Base-Backbone interact. energy: -0.293 local terms energy: -120.046397 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -341.047486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.047486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.047486 (E_RNA) where: Base-Base interactions energy: -225.854 where: short stacking energy: -97.096 Base-Backbone interact. energy: -0.257 local terms energy: -114.936055 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -32.295 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: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -297.112436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.112436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.112436 (E_RNA) where: Base-Base interactions energy: -200.688 where: short stacking energy: -91.617 Base-Backbone interact. energy: -0.165 local terms energy: -96.259110 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -313.508078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.508078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.508078 (E_RNA) where: Base-Base interactions energy: -219.334 where: short stacking energy: -89.924 Base-Backbone interact. energy: 0.827 local terms energy: -95.000715 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -128.415012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.415012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.415012 (E_RNA) where: Base-Base interactions energy: -52.764 where: short stacking energy: -40.495 Base-Backbone interact. energy: -0.314 local terms energy: -75.337173 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -204.492027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.492027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.492027 (E_RNA) where: Base-Base interactions energy: -130.714 where: short stacking energy: -67.622 Base-Backbone interact. energy: -0.122 local terms energy: -73.656079 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -171.509956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.509956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.509956 (E_RNA) where: Base-Base interactions energy: -93.632 where: short stacking energy: -51.288 Base-Backbone interact. energy: 1.351 local terms energy: -79.229352 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -119.518951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.518951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.518951 (E_RNA) where: Base-Base interactions energy: -45.960 where: short stacking energy: -45.960 Base-Backbone interact. energy: 0.499 local terms energy: -74.057184 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -8.432 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: 76 Temperature: 0.900000 Total energy: -395.343446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.343446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.343446 (E_RNA) where: Base-Base interactions energy: -266.539 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.002 local terms energy: -128.802714 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -389.767408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.767408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.767408 (E_RNA) where: Base-Base interactions energy: -264.242 where: short stacking energy: -116.447 Base-Backbone interact. energy: -0.000 local terms energy: -125.525600 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -387.299277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.299277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.299277 (E_RNA) where: Base-Base interactions energy: -260.870 where: short stacking energy: -120.440 Base-Backbone interact. energy: -0.672 local terms energy: -125.757783 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -320.629585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.629585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.629585 (E_RNA) where: Base-Base interactions energy: -209.381 where: short stacking energy: -92.370 Base-Backbone interact. energy: -0.334 local terms energy: -110.914393 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -33.376 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: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -334.139463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.139463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.139463 (E_RNA) where: Base-Base interactions energy: -228.346 where: short stacking energy: -97.787 Base-Backbone interact. energy: -0.479 local terms energy: -105.314764 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -27.479 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: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -291.815489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.815489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.815489 (E_RNA) where: Base-Base interactions energy: -196.190 where: short stacking energy: -85.061 Base-Backbone interact. energy: -0.068 local terms energy: -95.557601 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -201.371234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.371234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.371234 (E_RNA) where: Base-Base interactions energy: -109.374 where: short stacking energy: -58.286 Base-Backbone interact. energy: 0.427 local terms energy: -92.423765 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -13.456 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: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -131.725978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.725978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.725978 (E_RNA) where: Base-Base interactions energy: -61.487 where: short stacking energy: -44.957 Base-Backbone interact. energy: -1.001 local terms energy: -69.238076 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -117.934555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.934555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.934555 (E_RNA) where: Base-Base interactions energy: -63.934 where: short stacking energy: -47.808 Base-Backbone interact. energy: -0.610 local terms energy: -53.390212 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: 3.069 tors. eta vs tors. theta energy: 2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -100.553404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.553404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.553404 (E_RNA) where: Base-Base interactions energy: -32.406 where: short stacking energy: -29.738 Base-Backbone interact. energy: 0.543 local terms energy: -68.690452 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: 1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -394.576084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.576084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.576084 (E_RNA) where: Base-Base interactions energy: -257.274 where: short stacking energy: -115.542 Base-Backbone interact. energy: -0.697 local terms energy: -136.605037 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -377.889284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.889284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.889284 (E_RNA) where: Base-Base interactions energy: -254.284 where: short stacking energy: -100.717 Base-Backbone interact. energy: -0.866 local terms energy: -122.740070 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -371.359350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.359350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.359350 (E_RNA) where: Base-Base interactions energy: -250.632 where: short stacking energy: -111.785 Base-Backbone interact. energy: -0.028 local terms energy: -120.699254 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -17.080 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: 77 Temperature: 1.050000 Total energy: -333.242813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.242813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.242813 (E_RNA) where: Base-Base interactions energy: -224.260 where: short stacking energy: -92.752 Base-Backbone interact. energy: -0.374 local terms energy: -108.609202 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -315.404178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.404178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.404178 (E_RNA) where: Base-Base interactions energy: -212.015 where: short stacking energy: -90.306 Base-Backbone interact. energy: 0.440 local terms energy: -103.828869 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -312.065421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.065421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.065421 (E_RNA) where: Base-Base interactions energy: -213.498 where: short stacking energy: -91.859 Base-Backbone interact. energy: -0.016 local terms energy: -98.551692 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -236.195346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.195346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.195346 (E_RNA) where: Base-Base interactions energy: -154.467 where: short stacking energy: -72.495 Base-Backbone interact. energy: -0.090 local terms energy: -81.638742 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -3.194 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -122.889300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.889300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.889300 (E_RNA) where: Base-Base interactions energy: -65.126 where: short stacking energy: -34.267 Base-Backbone interact. energy: -0.316 local terms energy: -57.447108 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: 5.540 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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -117.338581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.338581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.338581 (E_RNA) where: Base-Base interactions energy: -49.661 where: short stacking energy: -27.035 Base-Backbone interact. energy: -0.818 local terms energy: -66.859253 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: 2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -116.168853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.168853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.168853 (E_RNA) where: Base-Base interactions energy: -43.770 where: short stacking energy: -41.929 Base-Backbone interact. energy: -1.173 local terms energy: -71.226198 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -3.320 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: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -378.344200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.344200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.344200 (E_RNA) where: Base-Base interactions energy: -262.510 where: short stacking energy: -110.851 Base-Backbone interact. energy: -0.396 local terms energy: -115.438669 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -16.568 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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -392.786407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.786407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.786407 (E_RNA) where: Base-Base interactions energy: -274.357 where: short stacking energy: -129.560 Base-Backbone interact. energy: -0.001 local terms energy: -118.428208 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -38.160 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: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -377.918560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.918560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.918560 (E_RNA) where: Base-Base interactions energy: -263.502 where: short stacking energy: -120.128 Base-Backbone interact. energy: -0.001 local terms energy: -114.415919 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -38.297 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: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -337.292516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.292516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.292516 (E_RNA) where: Base-Base interactions energy: -235.387 where: short stacking energy: -105.492 Base-Backbone interact. energy: -0.051 local terms energy: -101.853934 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -12.654 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: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -313.727193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.727193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.727193 (E_RNA) where: Base-Base interactions energy: -208.598 where: short stacking energy: -95.234 Base-Backbone interact. energy: -0.102 local terms energy: -105.027263 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -30.304 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: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -296.236590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.236590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.236590 (E_RNA) where: Base-Base interactions energy: -196.063 where: short stacking energy: -77.030 Base-Backbone interact. energy: -0.358 local terms energy: -99.815864 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -253.052933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.052933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.052933 (E_RNA) where: Base-Base interactions energy: -159.068 where: short stacking energy: -69.145 Base-Backbone interact. energy: 2.934 local terms energy: -96.918735 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -125.837046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.837046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.837046 (E_RNA) where: Base-Base interactions energy: -43.008 where: short stacking energy: -41.275 Base-Backbone interact. energy: 0.654 local terms energy: -83.482957 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -9.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -118.414970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.414970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.414970 (E_RNA) where: Base-Base interactions energy: -40.355 where: short stacking energy: -38.357 Base-Backbone interact. energy: -0.544 local terms energy: -77.516268 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -113.969776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.969776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.969776 (E_RNA) where: Base-Base interactions energy: -43.745 where: short stacking energy: -35.151 Base-Backbone interact. energy: 2.442 local terms energy: -72.666637 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -4.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -389.907099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.907099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.907099 (E_RNA) where: Base-Base interactions energy: -256.982 where: short stacking energy: -110.724 Base-Backbone interact. energy: -0.003 local terms energy: -132.922640 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -19.502 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: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -386.580070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.580070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.580070 (E_RNA) where: Base-Base interactions energy: -261.497 where: short stacking energy: -119.610 Base-Backbone interact. energy: -0.833 local terms energy: -124.250374 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -383.239278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.239278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.239278 (E_RNA) where: Base-Base interactions energy: -267.775 where: short stacking energy: -122.440 Base-Backbone interact. energy: -0.007 local terms energy: -115.457148 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -34.871 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: 79 Temperature: 1.050000 Total energy: -355.087550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.087550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.087550 (E_RNA) where: Base-Base interactions energy: -242.916 where: short stacking energy: -103.182 Base-Backbone interact. energy: -0.036 local terms energy: -112.135827 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -320.210600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.210600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.210600 (E_RNA) where: Base-Base interactions energy: -200.689 where: short stacking energy: -95.988 Base-Backbone interact. energy: -0.024 local terms energy: -119.497787 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -304.595532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.595532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.595532 (E_RNA) where: Base-Base interactions energy: -191.273 where: short stacking energy: -87.841 Base-Backbone interact. energy: -0.029 local terms energy: -113.292898 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -25.666 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: 79 Temperature: 1.200000 Total energy: -223.738480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.738480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.738480 (E_RNA) where: Base-Base interactions energy: -136.943 where: short stacking energy: -52.784 Base-Backbone interact. energy: -1.007 local terms energy: -85.788262 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -13.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -125.372439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.372439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.372439 (E_RNA) where: Base-Base interactions energy: -56.940 where: short stacking energy: -50.187 Base-Backbone interact. energy: -0.091 local terms energy: -68.340605 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -7.733 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: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -109.195037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.195037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.195037 (E_RNA) where: Base-Base interactions energy: -51.871 where: short stacking energy: -20.929 Base-Backbone interact. energy: 0.496 local terms energy: -57.820208 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: 4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -103.679196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.679196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.679196 (E_RNA) where: Base-Base interactions energy: -34.273 where: short stacking energy: -25.582 Base-Backbone interact. energy: 0.680 local terms energy: -70.085824 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: 0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -396.845423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.845423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.845423 (E_RNA) where: Base-Base interactions energy: -270.026 where: short stacking energy: -126.368 Base-Backbone interact. energy: -0.001 local terms energy: -126.818643 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -36.922 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -396.359228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.359228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.359228 (E_RNA) where: Base-Base interactions energy: -269.306 where: short stacking energy: -126.997 Base-Backbone interact. energy: -0.020 local terms energy: -127.033420 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -372.881145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.881145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.881145 (E_RNA) where: Base-Base interactions energy: -249.761 where: short stacking energy: -107.960 Base-Backbone interact. energy: -0.041 local terms energy: -123.079008 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -16.354 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: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -339.618188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.618188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.618188 (E_RNA) where: Base-Base interactions energy: -231.094 where: short stacking energy: -88.641 Base-Backbone interact. energy: -1.037 local terms energy: -107.487142 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -26.477 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: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -310.977688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.977688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.977688 (E_RNA) where: Base-Base interactions energy: -199.204 where: short stacking energy: -84.598 Base-Backbone interact. energy: -1.088 local terms energy: -110.685603 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -321.248323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.248323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.248323 (E_RNA) where: Base-Base interactions energy: -205.288 where: short stacking energy: -91.618 Base-Backbone interact. energy: -0.425 local terms energy: -115.535503 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -211.734734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.734734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.734734 (E_RNA) where: Base-Base interactions energy: -123.360 where: short stacking energy: -53.037 Base-Backbone interact. energy: 0.026 local terms energy: -88.400841 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -119.414791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.414791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.414791 (E_RNA) where: Base-Base interactions energy: -41.088 where: short stacking energy: -40.756 Base-Backbone interact. energy: -0.569 local terms energy: -77.758174 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -112.354145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.354145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.354145 (E_RNA) where: Base-Base interactions energy: -39.432 where: short stacking energy: -38.926 Base-Backbone interact. energy: 0.449 local terms energy: -73.371602 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -102.818491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.818491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.818491 (E_RNA) where: Base-Base interactions energy: -40.449 where: short stacking energy: -18.984 Base-Backbone interact. energy: -1.240 local terms energy: -61.129098 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: 1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -385.293128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.293128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.293128 (E_RNA) where: Base-Base interactions energy: -261.140 where: short stacking energy: -121.093 Base-Backbone interact. energy: -0.813 local terms energy: -123.340521 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -383.362665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.362665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.362665 (E_RNA) where: Base-Base interactions energy: -261.989 where: short stacking energy: -123.709 Base-Backbone interact. energy: -0.006 local terms energy: -121.367513 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -38.820 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -382.917302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.917302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.917302 (E_RNA) where: Base-Base interactions energy: -258.034 where: short stacking energy: -117.180 Base-Backbone interact. energy: -0.462 local terms energy: -124.422106 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -34.602 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -308.048426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.048426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.048426 (E_RNA) where: Base-Base interactions energy: -204.590 where: short stacking energy: -89.373 Base-Backbone interact. energy: 0.411 local terms energy: -103.869475 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -322.914206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.914206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.914206 (E_RNA) where: Base-Base interactions energy: -231.655 where: short stacking energy: -92.097 Base-Backbone interact. energy: 1.184 local terms energy: -92.443652 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -302.997361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.997361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.997361 (E_RNA) where: Base-Base interactions energy: -196.735 where: short stacking energy: -79.411 Base-Backbone interact. energy: -0.276 local terms energy: -105.986487 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -204.526067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.526067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.526067 (E_RNA) where: Base-Base interactions energy: -115.416 where: short stacking energy: -55.411 Base-Backbone interact. energy: 0.574 local terms energy: -89.683713 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -12.524 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -114.784489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.784489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.784489 (E_RNA) where: Base-Base interactions energy: -47.899 where: short stacking energy: -42.469 Base-Backbone interact. energy: -0.218 local terms energy: -66.667308 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: 1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -116.889994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.889994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.889994 (E_RNA) where: Base-Base interactions energy: -43.723 where: short stacking energy: -35.483 Base-Backbone interact. energy: -0.862 local terms energy: -72.304978 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -103.915523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.915523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.915523 (E_RNA) where: Base-Base interactions energy: -38.421 where: short stacking energy: -19.661 Base-Backbone interact. energy: -0.265 local terms energy: -65.229483 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: 4.694 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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -400.214177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.214177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.214177 (E_RNA) where: Base-Base interactions energy: -273.130 where: short stacking energy: -117.887 Base-Backbone interact. energy: -0.000 local terms energy: -127.083930 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -38.984 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: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -392.873630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.873630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.873630 (E_RNA) where: Base-Base interactions energy: -262.658 where: short stacking energy: -116.071 Base-Backbone interact. energy: -1.018 local terms energy: -129.198155 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -381.038761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.038761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.038761 (E_RNA) where: Base-Base interactions energy: -265.629 where: short stacking energy: -113.932 Base-Backbone interact. energy: -0.008 local terms energy: -115.401976 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -320.099294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.099294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.099294 (E_RNA) where: Base-Base interactions energy: -215.330 where: short stacking energy: -93.487 Base-Backbone interact. energy: -0.152 local terms energy: -104.616698 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -314.497570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.497570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.497570 (E_RNA) where: Base-Base interactions energy: -219.112 where: short stacking energy: -92.398 Base-Backbone interact. energy: -1.063 local terms energy: -94.323453 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -289.874630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.874630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.874630 (E_RNA) where: Base-Base interactions energy: -184.713 where: short stacking energy: -81.423 Base-Backbone interact. energy: -0.297 local terms energy: -104.865507 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -29.339 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -230.714024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.714024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.714024 (E_RNA) where: Base-Base interactions energy: -140.973 where: short stacking energy: -68.709 Base-Backbone interact. energy: -0.236 local terms energy: -89.504914 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -133.135933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.135933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.135933 (E_RNA) where: Base-Base interactions energy: -51.662 where: short stacking energy: -49.910 Base-Backbone interact. energy: -0.636 local terms energy: -80.837662 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -9.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -109.541384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.541384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.541384 (E_RNA) where: Base-Base interactions energy: -34.683 where: short stacking energy: -34.683 Base-Backbone interact. energy: 0.398 local terms energy: -75.256274 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -5.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -110.432758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.432758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.432758 (E_RNA) where: Base-Base interactions energy: -29.918 where: short stacking energy: -29.918 Base-Backbone interact. energy: -0.053 local terms energy: -80.462364 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -384.592905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.592905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.592905 (E_RNA) where: Base-Base interactions energy: -259.229 where: short stacking energy: -123.502 Base-Backbone interact. energy: -0.003 local terms energy: -125.361651 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -36.022 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: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -388.150013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.150013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.150013 (E_RNA) where: Base-Base interactions energy: -263.795 where: short stacking energy: -122.160 Base-Backbone interact. energy: -0.052 local terms energy: -124.302400 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -370.961720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.961720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.961720 (E_RNA) where: Base-Base interactions energy: -244.356 where: short stacking energy: -92.587 Base-Backbone interact. energy: -0.714 local terms energy: -125.891115 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -332.662028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.662028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.662028 (E_RNA) where: Base-Base interactions energy: -226.481 where: short stacking energy: -90.865 Base-Backbone interact. energy: -0.451 local terms energy: -105.730821 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -322.756273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.756273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.756273 (E_RNA) where: Base-Base interactions energy: -222.871 where: short stacking energy: -86.757 Base-Backbone interact. energy: -0.055 local terms energy: -99.829970 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -283.045224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.045224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.045224 (E_RNA) where: Base-Base interactions energy: -169.456 where: short stacking energy: -80.613 Base-Backbone interact. energy: -0.442 local terms energy: -113.146838 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -22.042 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: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -257.285043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.285043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.285043 (E_RNA) where: Base-Base interactions energy: -158.941 where: short stacking energy: -73.138 Base-Backbone interact. energy: 0.034 local terms energy: -98.378491 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -141.398910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.398910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.398910 (E_RNA) where: Base-Base interactions energy: -73.179 where: short stacking energy: -32.517 Base-Backbone interact. energy: 1.396 local terms energy: -69.615222 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -119.376480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.376480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.376480 (E_RNA) where: Base-Base interactions energy: -43.878 where: short stacking energy: -42.738 Base-Backbone interact. energy: -0.031 local terms energy: -75.467634 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -117.000119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.000119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.000119 (E_RNA) where: Base-Base interactions energy: -40.253 where: short stacking energy: -38.627 Base-Backbone interact. energy: 0.682 local terms energy: -77.429518 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -4.272 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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -387.481591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.481591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.481591 (E_RNA) where: Base-Base interactions energy: -264.267 where: short stacking energy: -117.592 Base-Backbone interact. energy: -0.050 local terms energy: -123.164698 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -390.635153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.635153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.635153 (E_RNA) where: Base-Base interactions energy: -258.394 where: short stacking energy: -116.806 Base-Backbone interact. energy: -0.834 local terms energy: -131.406661 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -35.972 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: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -376.601160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.601160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.601160 (E_RNA) where: Base-Base interactions energy: -251.094 where: short stacking energy: -110.476 Base-Backbone interact. energy: -0.041 local terms energy: -125.466017 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -343.951453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.951453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.951453 (E_RNA) where: Base-Base interactions energy: -228.420 where: short stacking energy: -107.359 Base-Backbone interact. energy: -0.016 local terms energy: -115.515725 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -32.711 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: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -319.433974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.433974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.433974 (E_RNA) where: Base-Base interactions energy: -202.443 where: short stacking energy: -81.550 Base-Backbone interact. energy: -0.139 local terms energy: -116.851677 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -287.482921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.482921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.482921 (E_RNA) where: Base-Base interactions energy: -183.231 where: short stacking energy: -70.872 Base-Backbone interact. energy: -0.873 local terms energy: -103.378573 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -18.642 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: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -250.865132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.865132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.865132 (E_RNA) where: Base-Base interactions energy: -160.211 where: short stacking energy: -72.610 Base-Backbone interact. energy: -0.156 local terms energy: -90.498527 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -19.989 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: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -122.385696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.385696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.385696 (E_RNA) where: Base-Base interactions energy: -43.947 where: short stacking energy: -42.644 Base-Backbone interact. energy: -0.070 local terms energy: -78.367801 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -5.558 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: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -122.921179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.921179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.921179 (E_RNA) where: Base-Base interactions energy: -53.175 where: short stacking energy: -36.714 Base-Backbone interact. energy: -0.268 local terms energy: -69.478500 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -113.430806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.430806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.430806 (E_RNA) where: Base-Base interactions energy: -44.475 where: short stacking energy: -44.097 Base-Backbone interact. energy: -0.262 local terms energy: -68.693293 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -9.178 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: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -391.825334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.825334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.825334 (E_RNA) where: Base-Base interactions energy: -266.745 where: short stacking energy: -107.233 Base-Backbone interact. energy: 0.195 local terms energy: -125.274897 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -33.102 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: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -386.375355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.375355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.375355 (E_RNA) where: Base-Base interactions energy: -258.792 where: short stacking energy: -114.874 Base-Backbone interact. energy: -1.247 local terms energy: -126.336229 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -35.524 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -387.652040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.652040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.652040 (E_RNA) where: Base-Base interactions energy: -262.153 where: short stacking energy: -112.944 Base-Backbone interact. energy: -0.694 local terms energy: -124.804130 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -352.078602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.078602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.078602 (E_RNA) where: Base-Base interactions energy: -244.641 where: short stacking energy: -102.014 Base-Backbone interact. energy: -0.081 local terms energy: -107.356618 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -314.395928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.395928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.395928 (E_RNA) where: Base-Base interactions energy: -218.170 where: short stacking energy: -91.207 Base-Backbone interact. energy: 0.738 local terms energy: -96.963883 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -261.614852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.614852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.614852 (E_RNA) where: Base-Base interactions energy: -167.450 where: short stacking energy: -81.440 Base-Backbone interact. energy: -0.094 local terms energy: -94.071132 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -263.425089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.425089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.425089 (E_RNA) where: Base-Base interactions energy: -165.260 where: short stacking energy: -74.685 Base-Backbone interact. energy: -0.009 local terms energy: -98.155598 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -128.929516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.929516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.929516 (E_RNA) where: Base-Base interactions energy: -67.338 where: short stacking energy: -57.272 Base-Backbone interact. energy: 0.874 local terms energy: -62.465496 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -10.103 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -109.096160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.096160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.096160 (E_RNA) where: Base-Base interactions energy: -42.880 where: short stacking energy: -31.924 Base-Backbone interact. energy: 1.601 local terms energy: -67.816682 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: 2.432 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: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -110.834772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.834772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.834772 (E_RNA) where: Base-Base interactions energy: -42.085 where: short stacking energy: -41.017 Base-Backbone interact. energy: -0.443 local terms energy: -68.306484 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -5.836 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: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -385.240751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.240751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.240751 (E_RNA) where: Base-Base interactions energy: -264.522 where: short stacking energy: -124.299 Base-Backbone interact. energy: -0.002 local terms energy: -120.717156 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -383.212957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.212957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.212957 (E_RNA) where: Base-Base interactions energy: -246.928 where: short stacking energy: -116.017 Base-Backbone interact. energy: -0.059 local terms energy: -136.226157 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -378.966706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.966706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.966706 (E_RNA) where: Base-Base interactions energy: -250.879 where: short stacking energy: -110.998 Base-Backbone interact. energy: -0.097 local terms energy: -127.990568 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -343.089782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.089782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.089782 (E_RNA) where: Base-Base interactions energy: -229.222 where: short stacking energy: -88.941 Base-Backbone interact. energy: 0.545 local terms energy: -114.412502 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -31.774 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: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -321.905811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.905811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.905811 (E_RNA) where: Base-Base interactions energy: -216.268 where: short stacking energy: -91.050 Base-Backbone interact. energy: -0.403 local terms energy: -105.234813 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -268.601157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.601157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.601157 (E_RNA) where: Base-Base interactions energy: -169.031 where: short stacking energy: -83.777 Base-Backbone interact. energy: -0.594 local terms energy: -98.975823 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -264.941504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.941504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.941504 (E_RNA) where: Base-Base interactions energy: -175.716 where: short stacking energy: -68.215 Base-Backbone interact. energy: -0.608 local terms energy: -88.618168 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -133.400162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.400162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.400162 (E_RNA) where: Base-Base interactions energy: -64.600 where: short stacking energy: -41.282 Base-Backbone interact. energy: -0.185 local terms energy: -68.614937 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -12.439 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: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -126.699723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.699723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.699723 (E_RNA) where: Base-Base interactions energy: -57.469 where: short stacking energy: -48.750 Base-Backbone interact. energy: 0.034 local terms energy: -69.264645 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -3.576 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: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -105.733416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.733416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.733416 (E_RNA) where: Base-Base interactions energy: -39.208 where: short stacking energy: -37.543 Base-Backbone interact. energy: -0.037 local terms energy: -66.489187 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -1.628 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: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -403.689359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.689359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.689359 (E_RNA) where: Base-Base interactions energy: -275.822 where: short stacking energy: -130.113 Base-Backbone interact. energy: -0.018 local terms energy: -127.849937 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.713 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: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -379.564970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.564970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.564970 (E_RNA) where: Base-Base interactions energy: -260.990 where: short stacking energy: -111.790 Base-Backbone interact. energy: -1.562 local terms energy: -117.013409 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -383.331955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.331955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.331955 (E_RNA) where: Base-Base interactions energy: -266.434 where: short stacking energy: -115.837 Base-Backbone interact. energy: -0.556 local terms energy: -116.341983 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -335.456007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.456007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.456007 (E_RNA) where: Base-Base interactions energy: -230.238 where: short stacking energy: -94.904 Base-Backbone interact. energy: -0.494 local terms energy: -104.724582 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -331.192612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.192612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.192612 (E_RNA) where: Base-Base interactions energy: -217.582 where: short stacking energy: -92.892 Base-Backbone interact. energy: -0.562 local terms energy: -113.049326 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -272.924274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.924274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.924274 (E_RNA) where: Base-Base interactions energy: -173.097 where: short stacking energy: -71.604 Base-Backbone interact. energy: -0.508 local terms energy: -99.320040 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -19.966 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: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -243.370608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.370608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.370608 (E_RNA) where: Base-Base interactions energy: -153.972 where: short stacking energy: -61.981 Base-Backbone interact. energy: -1.235 local terms energy: -88.163395 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -124.981806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.981806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.981806 (E_RNA) where: Base-Base interactions energy: -41.359 where: short stacking energy: -39.431 Base-Backbone interact. energy: -0.775 local terms energy: -82.848334 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -13.734 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: 87 Temperature: 1.300000 Total energy: -108.118615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.118615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.118615 (E_RNA) where: Base-Base interactions energy: -35.336 where: short stacking energy: -34.585 Base-Backbone interact. energy: -1.043 local terms energy: -71.739610 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: 4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -106.182294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.182294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.182294 (E_RNA) where: Base-Base interactions energy: -36.192 where: short stacking energy: -32.172 Base-Backbone interact. energy: -0.344 local terms energy: -69.646269 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: 1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -388.151649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.151649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.151649 (E_RNA) where: Base-Base interactions energy: -258.519 where: short stacking energy: -114.286 Base-Backbone interact. energy: -0.073 local terms energy: -129.559528 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -35.847 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: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -393.007873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.007873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.007873 (E_RNA) where: Base-Base interactions energy: -264.020 where: short stacking energy: -119.346 Base-Backbone interact. energy: -0.108 local terms energy: -128.879286 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -340.429130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.429130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.429130 (E_RNA) where: Base-Base interactions energy: -222.872 where: short stacking energy: -92.739 Base-Backbone interact. energy: -0.968 local terms energy: -116.590093 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -26.843 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: 88 Temperature: 1.050000 Total energy: -371.328397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.328397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.328397 (E_RNA) where: Base-Base interactions energy: -251.202 where: short stacking energy: -111.144 Base-Backbone interact. energy: -0.026 local terms energy: -120.101039 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -18.718 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: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -308.410406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.410406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.410406 (E_RNA) where: Base-Base interactions energy: -199.421 where: short stacking energy: -89.376 Base-Backbone interact. energy: -0.062 local terms energy: -108.926965 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -30.153 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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -290.503155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.503155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.503155 (E_RNA) where: Base-Base interactions energy: -191.002 where: short stacking energy: -85.784 Base-Backbone interact. energy: -1.526 local terms energy: -97.975715 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -12.818 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: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -262.217730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.217730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.217730 (E_RNA) where: Base-Base interactions energy: -167.058 where: short stacking energy: -75.066 Base-Backbone interact. energy: 1.036 local terms energy: -96.195561 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -132.469484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.469484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.469484 (E_RNA) where: Base-Base interactions energy: -43.833 where: short stacking energy: -44.233 Base-Backbone interact. energy: -0.486 local terms energy: -88.150403 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -118.377820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.377820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.377820 (E_RNA) where: Base-Base interactions energy: -38.484 where: short stacking energy: -35.429 Base-Backbone interact. energy: -0.491 local terms energy: -79.402689 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -123.254693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.254693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.254693 (E_RNA) where: Base-Base interactions energy: -54.320 where: short stacking energy: -39.286 Base-Backbone interact. energy: 0.734 local terms energy: -69.669016 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -4.206 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: 89 Temperature: 0.900000 Total energy: -394.312682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.312682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.312682 (E_RNA) where: Base-Base interactions energy: -261.901 where: short stacking energy: -119.498 Base-Backbone interact. energy: -0.361 local terms energy: -132.050707 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -388.984980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.984980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.984980 (E_RNA) where: Base-Base interactions energy: -258.553 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.018 local terms energy: -130.414041 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -38.559 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -348.944763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.944763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.944763 (E_RNA) where: Base-Base interactions energy: -237.356 where: short stacking energy: -100.369 Base-Backbone interact. energy: -0.677 local terms energy: -110.912083 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -357.121507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.121507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.121507 (E_RNA) where: Base-Base interactions energy: -237.230 where: short stacking energy: -106.182 Base-Backbone interact. energy: -0.115 local terms energy: -119.776415 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -301.570335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.570335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.570335 (E_RNA) where: Base-Base interactions energy: -197.859 where: short stacking energy: -83.408 Base-Backbone interact. energy: -0.060 local terms energy: -103.651955 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -317.185259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.185259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.185259 (E_RNA) where: Base-Base interactions energy: -211.839 where: short stacking energy: -83.971 Base-Backbone interact. energy: -0.417 local terms energy: -104.928976 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -242.932593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.932593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.932593 (E_RNA) where: Base-Base interactions energy: -151.640 where: short stacking energy: -68.541 Base-Backbone interact. energy: -0.456 local terms energy: -90.836255 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -133.864568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.864568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.864568 (E_RNA) where: Base-Base interactions energy: -62.856 where: short stacking energy: -42.054 Base-Backbone interact. energy: 0.613 local terms energy: -71.621127 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -111.966837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.966837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.966837 (E_RNA) where: Base-Base interactions energy: -41.746 where: short stacking energy: -29.149 Base-Backbone interact. energy: -0.086 local terms energy: -70.134589 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -125.203229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.203229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.203229 (E_RNA) where: Base-Base interactions energy: -64.481 where: short stacking energy: -35.973 Base-Backbone interact. energy: -0.432 local terms energy: -60.290077 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -10.051 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -4.593 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: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -397.673064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.673064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.673064 (E_RNA) where: Base-Base interactions energy: -265.126 where: short stacking energy: -117.077 Base-Backbone interact. energy: -2.169 local terms energy: -130.377793 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -382.711969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.711969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.711969 (E_RNA) where: Base-Base interactions energy: -259.315 where: short stacking energy: -117.781 Base-Backbone interact. energy: -0.632 local terms energy: -122.764818 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -16.480 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: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -364.920600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.920600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.920600 (E_RNA) where: Base-Base interactions energy: -245.863 where: short stacking energy: -108.205 Base-Backbone interact. energy: -1.100 local terms energy: -117.957331 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -30.233 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: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -341.745575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.745575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.745575 (E_RNA) where: Base-Base interactions energy: -242.777 where: short stacking energy: -100.852 Base-Backbone interact. energy: -0.056 local terms energy: -98.912467 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -307.713970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.713970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.713970 (E_RNA) where: Base-Base interactions energy: -197.661 where: short stacking energy: -90.057 Base-Backbone interact. energy: -0.119 local terms energy: -109.934508 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -15.322 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: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -291.005675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.005675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.005675 (E_RNA) where: Base-Base interactions energy: -197.578 where: short stacking energy: -89.156 Base-Backbone interact. energy: -0.070 local terms energy: -93.357819 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -243.133153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.133153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.133153 (E_RNA) where: Base-Base interactions energy: -159.466 where: short stacking energy: -72.166 Base-Backbone interact. energy: 0.159 local terms energy: -83.825854 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -12.681 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: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -119.314343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.314343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.314343 (E_RNA) where: Base-Base interactions energy: -48.570 where: short stacking energy: -41.613 Base-Backbone interact. energy: -0.278 local terms energy: -70.465810 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: 2.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -119.982357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.982357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.982357 (E_RNA) where: Base-Base interactions energy: -44.321 where: short stacking energy: -44.321 Base-Backbone interact. energy: -0.138 local terms energy: -75.523816 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -7.123 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: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -105.733856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.733856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.733856 (E_RNA) where: Base-Base interactions energy: -53.744 where: short stacking energy: -28.722 Base-Backbone interact. energy: -0.197 local terms energy: -51.792511 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -10.449 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: 0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -392.483416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.483416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.483416 (E_RNA) where: Base-Base interactions energy: -265.645 where: short stacking energy: -121.341 Base-Backbone interact. energy: -0.008 local terms energy: -126.830189 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -18.548 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: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -385.222878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.222878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.222878 (E_RNA) where: Base-Base interactions energy: -257.020 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.644 local terms energy: -127.558249 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -377.067586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.067586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.067586 (E_RNA) where: Base-Base interactions energy: -258.073 where: short stacking energy: -110.872 Base-Backbone interact. energy: -0.151 local terms energy: -118.844237 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.243 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: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -326.177725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.177725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.177725 (E_RNA) where: Base-Base interactions energy: -223.475 where: short stacking energy: -95.040 Base-Backbone interact. energy: -0.509 local terms energy: -102.193366 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -24.876 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: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -340.033005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.033005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.033005 (E_RNA) where: Base-Base interactions energy: -228.523 where: short stacking energy: -95.396 Base-Backbone interact. energy: -0.122 local terms energy: -111.388017 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -289.940166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.940166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.940166 (E_RNA) where: Base-Base interactions energy: -190.019 where: short stacking energy: -82.501 Base-Backbone interact. energy: -0.490 local terms energy: -99.430646 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -238.270430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.270430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.270430 (E_RNA) where: Base-Base interactions energy: -146.706 where: short stacking energy: -77.517 Base-Backbone interact. energy: -0.181 local terms energy: -91.382841 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -164.051332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.051332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.051332 (E_RNA) where: Base-Base interactions energy: -89.635 where: short stacking energy: -32.028 Base-Backbone interact. energy: 0.205 local terms energy: -74.622017 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -2.667 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: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -125.985258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.985258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.985258 (E_RNA) where: Base-Base interactions energy: -49.508 where: short stacking energy: -46.642 Base-Backbone interact. energy: -0.261 local terms energy: -76.215905 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -118.368531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.368531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.368531 (E_RNA) where: Base-Base interactions energy: -58.296 where: short stacking energy: -34.661 Base-Backbone interact. energy: 2.424 local terms energy: -62.497356 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: 3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -396.108705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.108705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.108705 (E_RNA) where: Base-Base interactions energy: -271.991 where: short stacking energy: -117.472 Base-Backbone interact. energy: -0.873 local terms energy: -123.244627 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -17.073 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: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -388.988921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.988921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.988921 (E_RNA) where: Base-Base interactions energy: -267.919 where: short stacking energy: -123.181 Base-Backbone interact. energy: -0.647 local terms energy: -120.423381 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -387.945142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.945142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.945142 (E_RNA) where: Base-Base interactions energy: -260.499 where: short stacking energy: -111.693 Base-Backbone interact. energy: -0.244 local terms energy: -127.202318 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -36.384 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: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -323.299390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.299390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.299390 (E_RNA) where: Base-Base interactions energy: -217.878 where: short stacking energy: -84.714 Base-Backbone interact. energy: -0.768 local terms energy: -104.653327 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -329.309032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.309032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.309032 (E_RNA) where: Base-Base interactions energy: -229.043 where: short stacking energy: -98.064 Base-Backbone interact. energy: -2.374 local terms energy: -97.892264 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -10.144 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -19.126 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: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -321.193128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.193128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.193128 (E_RNA) where: Base-Base interactions energy: -214.480 where: short stacking energy: -97.101 Base-Backbone interact. energy: -0.715 local terms energy: -105.998104 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -31.477 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: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -222.348104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.348104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.348104 (E_RNA) where: Base-Base interactions energy: -129.626 where: short stacking energy: -62.756 Base-Backbone interact. energy: -0.423 local terms energy: -92.299221 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -256.695424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.695424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.695424 (E_RNA) where: Base-Base interactions energy: -176.566 where: short stacking energy: -84.678 Base-Backbone interact. energy: -0.027 local terms energy: -80.102815 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -9.022 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -116.051500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.051500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.051500 (E_RNA) where: Base-Base interactions energy: -42.262 where: short stacking energy: -32.344 Base-Backbone interact. energy: -0.392 local terms energy: -73.397947 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -13.706 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: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -105.875849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.875849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.875849 (E_RNA) where: Base-Base interactions energy: -37.533 where: short stacking energy: -30.394 Base-Backbone interact. energy: -0.755 local terms energy: -67.588071 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -17.645 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: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -392.344005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.344005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.344005 (E_RNA) where: Base-Base interactions energy: -268.772 where: short stacking energy: -113.741 Base-Backbone interact. energy: -0.293 local terms energy: -123.278894 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -36.508 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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -385.040051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.040051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.040051 (E_RNA) where: Base-Base interactions energy: -262.318 where: short stacking energy: -117.690 Base-Backbone interact. energy: -0.570 local terms energy: -122.152359 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -386.288848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.288848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.288848 (E_RNA) where: Base-Base interactions energy: -269.491 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.011 local terms energy: -116.786822 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -36.163 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: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -341.089477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.089477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.089477 (E_RNA) where: Base-Base interactions energy: -234.640 where: short stacking energy: -96.875 Base-Backbone interact. energy: -0.737 local terms energy: -105.712171 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -8.294 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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -323.044877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.044877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.044877 (E_RNA) where: Base-Base interactions energy: -208.840 where: short stacking energy: -89.952 Base-Backbone interact. energy: -0.006 local terms energy: -114.199032 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -276.527334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.527334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.527334 (E_RNA) where: Base-Base interactions energy: -184.029 where: short stacking energy: -76.874 Base-Backbone interact. energy: 0.051 local terms energy: -92.549486 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -22.259 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: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -299.534697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.534697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.534697 (E_RNA) where: Base-Base interactions energy: -194.192 where: short stacking energy: -81.481 Base-Backbone interact. energy: -0.657 local terms energy: -104.685690 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -269.664872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.664872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.664872 (E_RNA) where: Base-Base interactions energy: -177.958 where: short stacking energy: -91.180 Base-Backbone interact. energy: -0.101 local terms energy: -91.605935 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -116.463357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.463357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.463357 (E_RNA) where: Base-Base interactions energy: -44.876 where: short stacking energy: -42.850 Base-Backbone interact. energy: -0.445 local terms energy: -71.142818 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -107.808271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.808271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.808271 (E_RNA) where: Base-Base interactions energy: -36.211 where: short stacking energy: -30.283 Base-Backbone interact. energy: -0.420 local terms energy: -71.177858 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: 5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -392.392233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.392233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.392233 (E_RNA) where: Base-Base interactions energy: -267.522 where: short stacking energy: -126.022 Base-Backbone interact. energy: -0.135 local terms energy: -124.734741 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -372.813321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.813321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.813321 (E_RNA) where: Base-Base interactions energy: -257.106 where: short stacking energy: -115.823 Base-Backbone interact. energy: -0.211 local terms energy: -115.495973 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -32.545 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: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -382.908706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.908706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.908706 (E_RNA) where: Base-Base interactions energy: -260.782 where: short stacking energy: -111.430 Base-Backbone interact. energy: -0.002 local terms energy: -122.124585 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -340.595194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.595194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.595194 (E_RNA) where: Base-Base interactions energy: -229.089 where: short stacking energy: -90.169 Base-Backbone interact. energy: -0.956 local terms energy: -110.549821 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -29.045 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: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -322.180527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.180527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.180527 (E_RNA) where: Base-Base interactions energy: -214.672 where: short stacking energy: -84.248 Base-Backbone interact. energy: -0.864 local terms energy: -106.644600 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -273.980729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.980729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.980729 (E_RNA) where: Base-Base interactions energy: -177.712 where: short stacking energy: -83.367 Base-Backbone interact. energy: -0.139 local terms energy: -96.130014 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -288.883633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.883633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.883633 (E_RNA) where: Base-Base interactions energy: -195.690 where: short stacking energy: -78.210 Base-Backbone interact. energy: -1.361 local terms energy: -91.832519 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -21.726 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: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -274.728899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.728899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.728899 (E_RNA) where: Base-Base interactions energy: -188.359 where: short stacking energy: -76.228 Base-Backbone interact. energy: -0.095 local terms energy: -86.274579 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -119.118866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.118866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.118866 (E_RNA) where: Base-Base interactions energy: -43.236 where: short stacking energy: -32.406 Base-Backbone interact. energy: -0.376 local terms energy: -75.507297 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -118.535543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.535543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.535543 (E_RNA) where: Base-Base interactions energy: -46.839 where: short stacking energy: -43.779 Base-Backbone interact. energy: -1.095 local terms energy: -70.602045 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -399.097962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.097962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.097962 (E_RNA) where: Base-Base interactions energy: -270.672 where: short stacking energy: -125.791 Base-Backbone interact. energy: 0.158 local terms energy: -128.583960 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -374.679083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.679083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.679083 (E_RNA) where: Base-Base interactions energy: -259.252 where: short stacking energy: -113.421 Base-Backbone interact. energy: -0.002 local terms energy: -115.425023 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -36.087 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: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -379.565248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.565248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.565248 (E_RNA) where: Base-Base interactions energy: -258.856 where: short stacking energy: -119.531 Base-Backbone interact. energy: -0.594 local terms energy: -120.115743 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -17.735 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: 95 Temperature: 1.050000 Total energy: -338.317873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.317873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.317873 (E_RNA) where: Base-Base interactions energy: -225.405 where: short stacking energy: -86.446 Base-Backbone interact. energy: -0.156 local terms energy: -112.757368 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -29.893 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: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -344.684470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.684470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.684470 (E_RNA) where: Base-Base interactions energy: -232.949 where: short stacking energy: -86.720 Base-Backbone interact. energy: -2.106 local terms energy: -109.629036 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -288.880007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.880007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.880007 (E_RNA) where: Base-Base interactions energy: -180.543 where: short stacking energy: -81.135 Base-Backbone interact. energy: -0.385 local terms energy: -107.952314 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -26.851 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: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -275.069863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.069863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.069863 (E_RNA) where: Base-Base interactions energy: -183.343 where: short stacking energy: -90.671 Base-Backbone interact. energy: 0.591 local terms energy: -92.318040 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -20.019 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -256.565041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.565041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.565041 (E_RNA) where: Base-Base interactions energy: -157.324 where: short stacking energy: -75.769 Base-Backbone interact. energy: -0.099 local terms energy: -99.141509 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -111.384197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.384197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.384197 (E_RNA) where: Base-Base interactions energy: -41.543 where: short stacking energy: -37.991 Base-Backbone interact. energy: -0.481 local terms energy: -69.359438 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -10.551 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: 0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -115.814187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.814187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.814187 (E_RNA) where: Base-Base interactions energy: -46.625 where: short stacking energy: -23.511 Base-Backbone interact. energy: -1.203 local terms energy: -67.986430 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -393.457819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.457819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.457819 (E_RNA) where: Base-Base interactions energy: -273.310 where: short stacking energy: -114.980 Base-Backbone interact. energy: -0.052 local terms energy: -120.095328 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -394.358946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.358946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.358946 (E_RNA) where: Base-Base interactions energy: -272.931 where: short stacking energy: -120.814 Base-Backbone interact. energy: -0.020 local terms energy: -121.408255 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -15.150 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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -376.998159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.998159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.998159 (E_RNA) where: Base-Base interactions energy: -254.005 where: short stacking energy: -111.430 Base-Backbone interact. energy: -0.321 local terms energy: -122.672268 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -21.851 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: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -345.302904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.302904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.302904 (E_RNA) where: Base-Base interactions energy: -233.255 where: short stacking energy: -89.295 Base-Backbone interact. energy: -0.047 local terms energy: -112.000629 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -29.330 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: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -323.570789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.570789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.570789 (E_RNA) where: Base-Base interactions energy: -231.412 where: short stacking energy: -98.361 Base-Backbone interact. energy: -0.163 local terms energy: -91.995709 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -28.926 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: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -275.920652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.920652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.920652 (E_RNA) where: Base-Base interactions energy: -176.509 where: short stacking energy: -78.758 Base-Backbone interact. energy: -0.187 local terms energy: -99.225021 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -20.967 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: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -266.809921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.809921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.809921 (E_RNA) where: Base-Base interactions energy: -169.805 where: short stacking energy: -82.343 Base-Backbone interact. energy: -0.157 local terms energy: -96.847557 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -22.507 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: 96 Temperature: 1.250000 Total energy: -244.409864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.409864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.409864 (E_RNA) where: Base-Base interactions energy: -172.725 where: short stacking energy: -71.634 Base-Backbone interact. energy: -0.478 local terms energy: -71.206210 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -8.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -113.704496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.704496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.704496 (E_RNA) where: Base-Base interactions energy: -39.099 where: short stacking energy: -38.905 Base-Backbone interact. energy: -0.143 local terms energy: -74.461980 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -115.347083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.347083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.347083 (E_RNA) where: Base-Base interactions energy: -40.822 where: short stacking energy: -32.746 Base-Backbone interact. energy: 0.876 local terms energy: -75.400722 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: 1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -392.323228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.323228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.323228 (E_RNA) where: Base-Base interactions energy: -263.842 where: short stacking energy: -119.913 Base-Backbone interact. energy: -0.683 local terms energy: -127.797504 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -381.613151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.613151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.613151 (E_RNA) where: Base-Base interactions energy: -256.081 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.131 local terms energy: -125.400537 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -33.888 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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -379.660180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.660180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.660180 (E_RNA) where: Base-Base interactions energy: -255.144 where: short stacking energy: -111.163 Base-Backbone interact. energy: -0.625 local terms energy: -123.891491 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.669 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: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -344.023804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.023804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.023804 (E_RNA) where: Base-Base interactions energy: -224.495 where: short stacking energy: -101.155 Base-Backbone interact. energy: 0.683 local terms energy: -120.211877 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -31.468 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: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -338.577717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.577717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.577717 (E_RNA) where: Base-Base interactions energy: -233.411 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.105 local terms energy: -105.061804 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -277.753024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.753024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.753024 (E_RNA) where: Base-Base interactions energy: -185.906 where: short stacking energy: -80.742 Base-Backbone interact. energy: -0.293 local terms energy: -91.553970 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -18.459 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: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -228.013462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.013462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.013462 (E_RNA) where: Base-Base interactions energy: -140.229 where: short stacking energy: -61.720 Base-Backbone interact. energy: -0.195 local terms energy: -87.590113 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -215.617888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.617888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.617888 (E_RNA) where: Base-Base interactions energy: -127.156 where: short stacking energy: -67.579 Base-Backbone interact. energy: 1.813 local terms energy: -90.274677 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -116.612937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.612937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.612937 (E_RNA) where: Base-Base interactions energy: -41.659 where: short stacking energy: -38.664 Base-Backbone interact. energy: -0.112 local terms energy: -74.842466 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -3.513 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: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -112.796055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.796055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.796055 (E_RNA) where: Base-Base interactions energy: -44.374 where: short stacking energy: -39.036 Base-Backbone interact. energy: -0.156 local terms energy: -68.265584 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -10.409 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -385.621027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.621027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.621027 (E_RNA) where: Base-Base interactions energy: -262.866 where: short stacking energy: -118.196 Base-Backbone interact. energy: -0.132 local terms energy: -122.623326 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -382.152456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.152456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.152456 (E_RNA) where: Base-Base interactions energy: -261.046 where: short stacking energy: -119.758 Base-Backbone interact. energy: -0.002 local terms energy: -121.104459 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -376.849439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.849439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.849439 (E_RNA) where: Base-Base interactions energy: -251.194 where: short stacking energy: -115.018 Base-Backbone interact. energy: 0.141 local terms energy: -125.796137 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -39.016 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: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -330.928654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.928654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.928654 (E_RNA) where: Base-Base interactions energy: -221.140 where: short stacking energy: -92.499 Base-Backbone interact. energy: -0.604 local terms energy: -109.184193 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -15.431 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: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -309.760807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.760807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.760807 (E_RNA) where: Base-Base interactions energy: -203.170 where: short stacking energy: -91.106 Base-Backbone interact. energy: -1.154 local terms energy: -105.437127 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -319.123438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.123438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.123438 (E_RNA) where: Base-Base interactions energy: -208.412 where: short stacking energy: -85.386 Base-Backbone interact. energy: -0.517 local terms energy: -110.194174 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -22.820 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: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -229.462784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.462784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.462784 (E_RNA) where: Base-Base interactions energy: -139.923 where: short stacking energy: -63.581 Base-Backbone interact. energy: -0.661 local terms energy: -88.878078 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -243.265165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.265165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.265165 (E_RNA) where: Base-Base interactions energy: -153.573 where: short stacking energy: -71.055 Base-Backbone interact. energy: 0.628 local terms energy: -90.320585 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -117.429367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.429367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.429367 (E_RNA) where: Base-Base interactions energy: -55.307 where: short stacking energy: -33.367 Base-Backbone interact. energy: -0.584 local terms energy: -61.537885 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -102.878094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.878094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.878094 (E_RNA) where: Base-Base interactions energy: -31.510 where: short stacking energy: -18.306 Base-Backbone interact. energy: 0.134 local terms energy: -71.501577 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: 8.895 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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -387.146772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.146772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.146772 (E_RNA) where: Base-Base interactions energy: -261.105 where: short stacking energy: -120.206 Base-Backbone interact. energy: -0.792 local terms energy: -125.250039 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -17.065 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: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -394.816132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.816132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.816132 (E_RNA) where: Base-Base interactions energy: -267.483 where: short stacking energy: -125.527 Base-Backbone interact. energy: -0.650 local terms energy: -126.683098 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -36.163 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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -373.937613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.937613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.937613 (E_RNA) where: Base-Base interactions energy: -256.194 where: short stacking energy: -112.773 Base-Backbone interact. energy: -0.005 local terms energy: -117.737997 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -312.085374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.085374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.085374 (E_RNA) where: Base-Base interactions energy: -207.414 where: short stacking energy: -89.348 Base-Backbone interact. energy: -0.725 local terms energy: -103.947105 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -311.827940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.827940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.827940 (E_RNA) where: Base-Base interactions energy: -195.939 where: short stacking energy: -88.232 Base-Backbone interact. energy: -0.041 local terms energy: -115.848375 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -334.759564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.759564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.759564 (E_RNA) where: Base-Base interactions energy: -221.600 where: short stacking energy: -87.550 Base-Backbone interact. energy: -0.111 local terms energy: -113.048567 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -251.120099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.120099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.120099 (E_RNA) where: Base-Base interactions energy: -151.430 where: short stacking energy: -75.925 Base-Backbone interact. energy: 0.073 local terms energy: -99.763859 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -230.112752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.112752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.112752 (E_RNA) where: Base-Base interactions energy: -144.096 where: short stacking energy: -59.265 Base-Backbone interact. energy: 4.309 local terms energy: -90.325525 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -12.276 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: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -130.155789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.155789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.155789 (E_RNA) where: Base-Base interactions energy: -56.981 where: short stacking energy: -35.482 Base-Backbone interact. energy: -1.328 local terms energy: -71.847673 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -105.016886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.016886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.016886 (E_RNA) where: Base-Base interactions energy: -48.745 where: short stacking energy: -29.433 Base-Backbone interact. energy: 0.645 local terms energy: -56.915903 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: 3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -391.432668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.432668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.432668 (E_RNA) where: Base-Base interactions energy: -271.290 where: short stacking energy: -117.639 Base-Backbone interact. energy: 1.004 local terms energy: -121.147199 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -32.671 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: 100 Temperature: 0.950000 Total energy: -386.860584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.860584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.860584 (E_RNA) where: Base-Base interactions energy: -262.389 where: short stacking energy: -115.059 Base-Backbone interact. energy: -0.609 local terms energy: -123.862929 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -36.095 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: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -373.456274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.456274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.456274 (E_RNA) where: Base-Base interactions energy: -256.609 where: short stacking energy: -109.556 Base-Backbone interact. energy: -0.002 local terms energy: -116.845623 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -335.772751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.772751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.772751 (E_RNA) where: Base-Base interactions energy: -232.250 where: short stacking energy: -95.760 Base-Backbone interact. energy: -0.722 local terms energy: -102.800035 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -6.907 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: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -356.146073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.146073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.146073 (E_RNA) where: Base-Base interactions energy: -233.479 where: short stacking energy: -105.142 Base-Backbone interact. energy: -0.363 local terms energy: -122.303196 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -33.400 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: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -314.768159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.768159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.768159 (E_RNA) where: Base-Base interactions energy: -209.226 where: short stacking energy: -94.397 Base-Backbone interact. energy: -0.102 local terms energy: -105.440022 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -283.698169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.698169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.698169 (E_RNA) where: Base-Base interactions energy: -178.977 where: short stacking energy: -91.120 Base-Backbone interact. energy: -0.654 local terms energy: -104.067097 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -10.971 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: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -234.484743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.484743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.484743 (E_RNA) where: Base-Base interactions energy: -139.428 where: short stacking energy: -62.498 Base-Backbone interact. energy: -1.422 local terms energy: -93.634948 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -15.390 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: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -115.904874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.904874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.904874 (E_RNA) where: Base-Base interactions energy: -45.610 where: short stacking energy: -37.178 Base-Backbone interact. energy: 1.039 local terms energy: -71.333362 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -12.818 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -102.834690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.834690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.834690 (E_RNA) where: Base-Base interactions energy: -37.307 where: short stacking energy: -30.537 Base-Backbone interact. energy: 0.348 local terms energy: -65.875894 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: 2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -395.953809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.953809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.953809 (E_RNA) where: Base-Base interactions energy: -270.338 where: short stacking energy: -121.439 Base-Backbone interact. energy: -0.003 local terms energy: -125.613284 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -18.464 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: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -391.592877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.592877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.592877 (E_RNA) where: Base-Base interactions energy: -274.921 where: short stacking energy: -122.233 Base-Backbone interact. energy: -0.555 local terms energy: -116.116928 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -385.134181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.134181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.134181 (E_RNA) where: Base-Base interactions energy: -266.438 where: short stacking energy: -116.440 Base-Backbone interact. energy: -0.282 local terms energy: -118.413849 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -344.579842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.579842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.579842 (E_RNA) where: Base-Base interactions energy: -235.016 where: short stacking energy: -105.836 Base-Backbone interact. energy: -0.211 local terms energy: -109.352215 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -33.678 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: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -322.582604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.582604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.582604 (E_RNA) where: Base-Base interactions energy: -224.705 where: short stacking energy: -94.521 Base-Backbone interact. energy: -1.157 local terms energy: -96.719890 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -26.754 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: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -344.916077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.916077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.916077 (E_RNA) where: Base-Base interactions energy: -228.983 where: short stacking energy: -98.992 Base-Backbone interact. energy: -0.045 local terms energy: -115.887737 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -297.080753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.080753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.080753 (E_RNA) where: Base-Base interactions energy: -201.369 where: short stacking energy: -92.796 Base-Backbone interact. energy: -0.190 local terms energy: -95.521065 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -16.082 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -226.568283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.568283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.568283 (E_RNA) where: Base-Base interactions energy: -144.745 where: short stacking energy: -68.673 Base-Backbone interact. energy: -0.093 local terms energy: -81.730677 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -23.748 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: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -121.225695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.225695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.225695 (E_RNA) where: Base-Base interactions energy: -48.227 where: short stacking energy: -44.699 Base-Backbone interact. energy: 1.737 local terms energy: -74.736020 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -119.363018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.363018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.363018 (E_RNA) where: Base-Base interactions energy: -47.971 where: short stacking energy: -43.534 Base-Backbone interact. energy: -0.118 local terms energy: -71.274061 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -11.482 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -8.174 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: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -391.070413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.070413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.070413 (E_RNA) where: Base-Base interactions energy: -260.342 where: short stacking energy: -121.926 Base-Backbone interact. energy: -0.407 local terms energy: -130.322243 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -20.467 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: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -393.749421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.749421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.749421 (E_RNA) where: Base-Base interactions energy: -267.684 where: short stacking energy: -122.772 Base-Backbone interact. energy: -1.299 local terms energy: -124.765535 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -379.382704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.382704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.382704 (E_RNA) where: Base-Base interactions energy: -259.325 where: short stacking energy: -117.880 Base-Backbone interact. energy: -0.017 local terms energy: -120.040562 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -35.179 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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -322.309569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.309569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.309569 (E_RNA) where: Base-Base interactions energy: -219.437 where: short stacking energy: -99.765 Base-Backbone interact. energy: -0.180 local terms energy: -102.692900 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -28.830 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: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -339.937971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.937971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.937971 (E_RNA) where: Base-Base interactions energy: -234.208 where: short stacking energy: -104.913 Base-Backbone interact. energy: -0.255 local terms energy: -105.475482 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -309.468724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.468724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.468724 (E_RNA) where: Base-Base interactions energy: -219.084 where: short stacking energy: -89.308 Base-Backbone interact. energy: -0.750 local terms energy: -89.634579 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -287.969514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.969514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.969514 (E_RNA) where: Base-Base interactions energy: -188.695 where: short stacking energy: -78.039 Base-Backbone interact. energy: -0.488 local terms energy: -98.787010 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -14.943 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: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -260.620037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.620037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.620037 (E_RNA) where: Base-Base interactions energy: -163.884 where: short stacking energy: -83.803 Base-Backbone interact. energy: -0.084 local terms energy: -96.651656 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -118.327488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.327488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.327488 (E_RNA) where: Base-Base interactions energy: -43.339 where: short stacking energy: -40.761 Base-Backbone interact. energy: -0.045 local terms energy: -74.943616 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -110.476213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.476213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.476213 (E_RNA) where: Base-Base interactions energy: -43.970 where: short stacking energy: -41.451 Base-Backbone interact. energy: -0.390 local terms energy: -66.115673 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -390.508675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.508675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.508675 (E_RNA) where: Base-Base interactions energy: -265.699 where: short stacking energy: -126.626 Base-Backbone interact. energy: -0.044 local terms energy: -124.764831 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -387.520105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.520105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.520105 (E_RNA) where: Base-Base interactions energy: -261.561 where: short stacking energy: -120.735 Base-Backbone interact. energy: -0.692 local terms energy: -125.267165 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -382.987766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.987766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.987766 (E_RNA) where: Base-Base interactions energy: -256.234 where: short stacking energy: -121.850 Base-Backbone interact. energy: -0.003 local terms energy: -126.750256 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -19.185 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: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -337.213563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.213563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.213563 (E_RNA) where: Base-Base interactions energy: -214.430 where: short stacking energy: -91.397 Base-Backbone interact. energy: -0.507 local terms energy: -122.276786 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -339.324898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.324898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.324898 (E_RNA) where: Base-Base interactions energy: -225.379 where: short stacking energy: -98.451 Base-Backbone interact. energy: -0.171 local terms energy: -113.774941 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -317.823243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.823243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.823243 (E_RNA) where: Base-Base interactions energy: -218.007 where: short stacking energy: -94.848 Base-Backbone interact. energy: -0.177 local terms energy: -99.638726 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -15.962 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: 103 Temperature: 1.200000 Total energy: -295.141117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.141117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.141117 (E_RNA) where: Base-Base interactions energy: -189.795 where: short stacking energy: -79.657 Base-Backbone interact. energy: -0.742 local terms energy: -104.603881 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -122.508529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.508529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.508529 (E_RNA) where: Base-Base interactions energy: -50.634 where: short stacking energy: -50.634 Base-Backbone interact. energy: -0.057 local terms energy: -71.818081 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -241.564306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.564306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.564306 (E_RNA) where: Base-Base interactions energy: -148.963 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.007 local terms energy: -92.594259 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -107.032611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.032611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.032611 (E_RNA) where: Base-Base interactions energy: -36.513 where: short stacking energy: -31.827 Base-Backbone interact. energy: -0.110 local terms energy: -70.410104 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: 1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -393.138281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.138281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.138281 (E_RNA) where: Base-Base interactions energy: -264.739 where: short stacking energy: -112.408 Base-Backbone interact. energy: -0.144 local terms energy: -128.255294 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.463 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: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -386.646937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.646937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.646937 (E_RNA) where: Base-Base interactions energy: -268.453 where: short stacking energy: -120.098 Base-Backbone interact. energy: -0.244 local terms energy: -117.950165 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -14.227 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: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -379.793455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.793455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.793455 (E_RNA) where: Base-Base interactions energy: -267.040 where: short stacking energy: -112.182 Base-Backbone interact. energy: -0.330 local terms energy: -112.423601 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -15.213 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: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -345.789626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.789626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.789626 (E_RNA) where: Base-Base interactions energy: -226.390 where: short stacking energy: -93.737 Base-Backbone interact. energy: -0.448 local terms energy: -118.951667 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -325.765146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.765146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.765146 (E_RNA) where: Base-Base interactions energy: -206.184 where: short stacking energy: -98.099 Base-Backbone interact. energy: -0.082 local terms energy: -119.499043 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -346.758230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.758230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.758230 (E_RNA) where: Base-Base interactions energy: -235.227 where: short stacking energy: -97.309 Base-Backbone interact. energy: -0.002 local terms energy: -111.529114 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -298.951296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.951296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.951296 (E_RNA) where: Base-Base interactions energy: -202.947 where: short stacking energy: -85.035 Base-Backbone interact. energy: -0.532 local terms energy: -95.472089 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -24.922 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: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -115.497644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.497644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.497644 (E_RNA) where: Base-Base interactions energy: -46.366 where: short stacking energy: -46.366 Base-Backbone interact. energy: -0.135 local terms energy: -68.996569 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -7.251 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: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -235.925270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.925270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.925270 (E_RNA) where: Base-Base interactions energy: -151.237 where: short stacking energy: -69.724 Base-Backbone interact. energy: -1.089 local terms energy: -83.599787 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -114.222205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.222205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.222205 (E_RNA) where: Base-Base interactions energy: -46.793 where: short stacking energy: -38.834 Base-Backbone interact. energy: -0.381 local terms energy: -67.047626 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -394.748983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.748983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.748983 (E_RNA) where: Base-Base interactions energy: -268.992 where: short stacking energy: -118.565 Base-Backbone interact. energy: -0.961 local terms energy: -124.795951 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -19.814 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: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -390.361281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.361281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.361281 (E_RNA) where: Base-Base interactions energy: -270.576 where: short stacking energy: -117.252 Base-Backbone interact. energy: -0.051 local terms energy: -119.734127 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -37.818 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: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -370.039841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.039841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.039841 (E_RNA) where: Base-Base interactions energy: -245.711 where: short stacking energy: -109.546 Base-Backbone interact. energy: 0.357 local terms energy: -124.686232 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -353.370286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.370286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.370286 (E_RNA) where: Base-Base interactions energy: -237.884 where: short stacking energy: -105.960 Base-Backbone interact. energy: -0.028 local terms energy: -115.457871 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -334.148342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.148342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.148342 (E_RNA) where: Base-Base interactions energy: -229.953 where: short stacking energy: -91.968 Base-Backbone interact. energy: -0.028 local terms energy: -104.167573 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -296.780781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.780781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.780781 (E_RNA) where: Base-Base interactions energy: -200.208 where: short stacking energy: -82.545 Base-Backbone interact. energy: -0.212 local terms energy: -96.361073 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -20.482 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: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -326.002041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.002041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.002041 (E_RNA) where: Base-Base interactions energy: -212.400 where: short stacking energy: -98.880 Base-Backbone interact. energy: -0.060 local terms energy: -113.541525 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -257.757193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.757193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.757193 (E_RNA) where: Base-Base interactions energy: -158.051 where: short stacking energy: -80.085 Base-Backbone interact. energy: -0.515 local terms energy: -99.190437 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -107.297509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.297509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.297509 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -38.395 Base-Backbone interact. energy: -0.248 local terms energy: -61.128235 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: 3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -104.885121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.885121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.885121 (E_RNA) where: Base-Base interactions energy: -32.164 where: short stacking energy: -32.164 Base-Backbone interact. energy: -0.778 local terms energy: -71.943550 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -403.555658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.555658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.555658 (E_RNA) where: Base-Base interactions energy: -277.716 where: short stacking energy: -119.462 Base-Backbone interact. energy: -0.009 local terms energy: -125.830207 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -16.548 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: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -376.639925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.639925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.639925 (E_RNA) where: Base-Base interactions energy: -248.361 where: short stacking energy: -118.523 Base-Backbone interact. energy: -0.192 local terms energy: -128.086769 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -34.524 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: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -374.978853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.978853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.978853 (E_RNA) where: Base-Base interactions energy: -254.204 where: short stacking energy: -112.613 Base-Backbone interact. energy: -1.887 local terms energy: -118.888765 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -288.895081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.895081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.895081 (E_RNA) where: Base-Base interactions energy: -182.835 where: short stacking energy: -80.456 Base-Backbone interact. energy: -0.368 local terms energy: -105.691739 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -26.860 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: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -333.624500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.624500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.624500 (E_RNA) where: Base-Base interactions energy: -232.076 where: short stacking energy: -85.091 Base-Backbone interact. energy: -0.263 local terms energy: -101.285743 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -295.940673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.940673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.940673 (E_RNA) where: Base-Base interactions energy: -200.511 where: short stacking energy: -93.622 Base-Backbone interact. energy: -0.148 local terms energy: -95.282156 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -307.185646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.185646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.185646 (E_RNA) where: Base-Base interactions energy: -203.166 where: short stacking energy: -99.419 Base-Backbone interact. energy: -0.152 local terms energy: -103.867271 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -12.501 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: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -273.949455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.949455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.949455 (E_RNA) where: Base-Base interactions energy: -180.094 where: short stacking energy: -87.692 Base-Backbone interact. energy: -0.194 local terms energy: -93.661574 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -117.806195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.806195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.806195 (E_RNA) where: Base-Base interactions energy: -46.839 where: short stacking energy: -32.177 Base-Backbone interact. energy: -0.033 local terms energy: -70.934841 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: 2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -108.946207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.946207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.946207 (E_RNA) where: Base-Base interactions energy: -37.118 where: short stacking energy: -32.237 Base-Backbone interact. energy: -0.716 local terms energy: -71.111953 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: 1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -387.303274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.303274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.303274 (E_RNA) where: Base-Base interactions energy: -261.636 where: short stacking energy: -114.080 Base-Backbone interact. energy: -0.224 local terms energy: -125.444056 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -34.642 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -376.037576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.037576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.037576 (E_RNA) where: Base-Base interactions energy: -253.735 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.008 local terms energy: -122.294451 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -35.694 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -388.223360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.223360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.223360 (E_RNA) where: Base-Base interactions energy: -266.775 where: short stacking energy: -118.587 Base-Backbone interact. energy: -0.626 local terms energy: -120.822333 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -18.275 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: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -333.668118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.668118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.668118 (E_RNA) where: Base-Base interactions energy: -222.759 where: short stacking energy: -90.167 Base-Backbone interact. energy: -1.910 local terms energy: -108.999817 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -312.479574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.479574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.479574 (E_RNA) where: Base-Base interactions energy: -209.513 where: short stacking energy: -91.395 Base-Backbone interact. energy: 0.450 local terms energy: -103.416762 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -323.670533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.670533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.670533 (E_RNA) where: Base-Base interactions energy: -216.866 where: short stacking energy: -92.481 Base-Backbone interact. energy: -0.640 local terms energy: -106.164459 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -293.415206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.415206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.415206 (E_RNA) where: Base-Base interactions energy: -189.321 where: short stacking energy: -80.831 Base-Backbone interact. energy: -0.136 local terms energy: -103.958825 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -264.255288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.255288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.255288 (E_RNA) where: Base-Base interactions energy: -161.658 where: short stacking energy: -85.359 Base-Backbone interact. energy: -0.049 local terms energy: -102.548883 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -125.222657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.222657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.222657 (E_RNA) where: Base-Base interactions energy: -46.322 where: short stacking energy: -43.792 Base-Backbone interact. energy: 0.667 local terms energy: -79.568307 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -110.195101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.195101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.195101 (E_RNA) where: Base-Base interactions energy: -36.928 where: short stacking energy: -32.807 Base-Backbone interact. energy: -0.039 local terms energy: -73.228737 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -397.031904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.031904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.031904 (E_RNA) where: Base-Base interactions energy: -267.701 where: short stacking energy: -122.031 Base-Backbone interact. energy: -0.455 local terms energy: -128.875674 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -386.670293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.670293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.670293 (E_RNA) where: Base-Base interactions energy: -264.842 where: short stacking energy: -118.041 Base-Backbone interact. energy: -0.645 local terms energy: -121.183661 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -373.835517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.835517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.835517 (E_RNA) where: Base-Base interactions energy: -250.025 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.221 local terms energy: -123.589815 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -353.276617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.276617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.276617 (E_RNA) where: Base-Base interactions energy: -243.212 where: short stacking energy: -96.166 Base-Backbone interact. energy: -0.491 local terms energy: -109.573459 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -319.953865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.953865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.953865 (E_RNA) where: Base-Base interactions energy: -207.832 where: short stacking energy: -92.394 Base-Backbone interact. energy: -0.002 local terms energy: -112.120458 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -24.840 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: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -316.252502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.252502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.252502 (E_RNA) where: Base-Base interactions energy: -212.446 where: short stacking energy: -82.280 Base-Backbone interact. energy: -0.207 local terms energy: -103.600227 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -28.668 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: 108 Temperature: 1.200000 Total energy: -289.944857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.944857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.944857 (E_RNA) where: Base-Base interactions energy: -194.948 where: short stacking energy: -79.392 Base-Backbone interact. energy: -0.185 local terms energy: -94.811885 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -21.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -221.226683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.226683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.226683 (E_RNA) where: Base-Base interactions energy: -123.360 where: short stacking energy: -63.527 Base-Backbone interact. energy: -0.659 local terms energy: -97.207640 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -106.732225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.732225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.732225 (E_RNA) where: Base-Base interactions energy: -27.043 where: short stacking energy: -27.043 Base-Backbone interact. energy: -0.204 local terms energy: -79.485286 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -3.423 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: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -100.838112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.838112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.838112 (E_RNA) where: Base-Base interactions energy: -28.732 where: short stacking energy: -28.732 Base-Backbone interact. energy: -0.526 local terms energy: -71.580533 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -13.592 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: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -389.310690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.310690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.310690 (E_RNA) where: Base-Base interactions energy: -259.917 where: short stacking energy: -125.760 Base-Backbone interact. energy: -0.423 local terms energy: -128.971096 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -38.946 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: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -389.814605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.814605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.814605 (E_RNA) where: Base-Base interactions energy: -262.579 where: short stacking energy: -119.254 Base-Backbone interact. energy: -0.058 local terms energy: -127.177579 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -22.653 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: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -387.683704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.683704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.683704 (E_RNA) where: Base-Base interactions energy: -263.916 where: short stacking energy: -113.502 Base-Backbone interact. energy: -0.234 local terms energy: -123.534081 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -344.187598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.187598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.187598 (E_RNA) where: Base-Base interactions energy: -230.529 where: short stacking energy: -97.833 Base-Backbone interact. energy: -0.284 local terms energy: -113.374565 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -361.102636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.102636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.102636 (E_RNA) where: Base-Base interactions energy: -253.343 where: short stacking energy: -113.672 Base-Backbone interact. energy: -0.015 local terms energy: -107.744817 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -35.179 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: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -279.375962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.375962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.375962 (E_RNA) where: Base-Base interactions energy: -177.004 where: short stacking energy: -77.897 Base-Backbone interact. energy: -0.199 local terms energy: -102.172992 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -287.838191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.838191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.838191 (E_RNA) where: Base-Base interactions energy: -189.272 where: short stacking energy: -80.177 Base-Backbone interact. energy: -0.236 local terms energy: -98.330009 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -26.119 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: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -240.438140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.438140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.438140 (E_RNA) where: Base-Base interactions energy: -151.143 where: short stacking energy: -79.436 Base-Backbone interact. energy: -0.807 local terms energy: -88.488168 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -123.050060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.050060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.050060 (E_RNA) where: Base-Base interactions energy: -53.290 where: short stacking energy: -41.695 Base-Backbone interact. energy: -0.289 local terms energy: -69.470808 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -109.348720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.348720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.348720 (E_RNA) where: Base-Base interactions energy: -42.480 where: short stacking energy: -21.183 Base-Backbone interact. energy: -0.312 local terms energy: -66.556896 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -6.699 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: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -393.258286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.258286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.258286 (E_RNA) where: Base-Base interactions energy: -270.575 where: short stacking energy: -125.796 Base-Backbone interact. energy: -0.005 local terms energy: -122.678100 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -386.384867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.384867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.384867 (E_RNA) where: Base-Base interactions energy: -257.549 where: short stacking energy: -115.777 Base-Backbone interact. energy: -0.025 local terms energy: -128.810696 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -367.301762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.301762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.301762 (E_RNA) where: Base-Base interactions energy: -250.869 where: short stacking energy: -111.324 Base-Backbone interact. energy: -0.048 local terms energy: -116.385183 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -342.489742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.489742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.489742 (E_RNA) where: Base-Base interactions energy: -233.044 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.173 local terms energy: -109.272129 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -369.501599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.501599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.501599 (E_RNA) where: Base-Base interactions energy: -246.171 where: short stacking energy: -110.613 Base-Backbone interact. energy: 1.348 local terms energy: -124.678982 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -305.283756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.283756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.283756 (E_RNA) where: Base-Base interactions energy: -200.244 where: short stacking energy: -83.930 Base-Backbone interact. energy: -0.227 local terms energy: -104.812495 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -289.914249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.914249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.914249 (E_RNA) where: Base-Base interactions energy: -186.398 where: short stacking energy: -81.964 Base-Backbone interact. energy: 0.854 local terms energy: -104.370617 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -256.157435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.157435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.157435 (E_RNA) where: Base-Base interactions energy: -152.972 where: short stacking energy: -71.512 Base-Backbone interact. energy: -0.368 local terms energy: -102.816586 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -24.578 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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -124.514226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.514226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.514226 (E_RNA) where: Base-Base interactions energy: -45.446 where: short stacking energy: -42.650 Base-Backbone interact. energy: -0.577 local terms energy: -78.490499 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -106.733437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.733437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.733437 (E_RNA) where: Base-Base interactions energy: -39.675 where: short stacking energy: -32.067 Base-Backbone interact. energy: -0.429 local terms energy: -66.629710 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: 0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -401.769720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.769720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.769720 (E_RNA) where: Base-Base interactions energy: -275.612 where: short stacking energy: -118.170 Base-Backbone interact. energy: -0.488 local terms energy: -125.669490 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -21.204 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: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -387.014593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.014593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.014593 (E_RNA) where: Base-Base interactions energy: -263.302 where: short stacking energy: -118.684 Base-Backbone interact. energy: -0.842 local terms energy: -122.869770 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -14.302 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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -375.920928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.920928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.920928 (E_RNA) where: Base-Base interactions energy: -258.731 where: short stacking energy: -107.347 Base-Backbone interact. energy: -0.002 local terms energy: -117.187234 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -373.467901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.467901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.467901 (E_RNA) where: Base-Base interactions energy: -254.580 where: short stacking energy: -112.689 Base-Backbone interact. energy: -0.099 local terms energy: -118.788555 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -331.520471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.520471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.520471 (E_RNA) where: Base-Base interactions energy: -222.446 where: short stacking energy: -93.377 Base-Backbone interact. energy: -0.036 local terms energy: -109.038954 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -304.336834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.336834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.336834 (E_RNA) where: Base-Base interactions energy: -200.090 where: short stacking energy: -80.097 Base-Backbone interact. energy: -0.378 local terms energy: -103.869039 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -291.805630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.805630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.805630 (E_RNA) where: Base-Base interactions energy: -197.278 where: short stacking energy: -86.406 Base-Backbone interact. energy: 1.162 local terms energy: -95.689465 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -119.702164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.702164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.702164 (E_RNA) where: Base-Base interactions energy: -39.398 where: short stacking energy: -34.042 Base-Backbone interact. energy: -0.749 local terms energy: -79.554902 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: 7.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -212.457446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.457446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.457446 (E_RNA) where: Base-Base interactions energy: -129.206 where: short stacking energy: -65.032 Base-Backbone interact. energy: 1.454 local terms energy: -84.705419 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -12.274 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: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -117.081350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.081350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.081350 (E_RNA) where: Base-Base interactions energy: -44.793 where: short stacking energy: -27.831 Base-Backbone interact. energy: 0.134 local terms energy: -72.423217 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: 2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -396.785624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.785624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.785624 (E_RNA) where: Base-Base interactions energy: -273.114 where: short stacking energy: -118.255 Base-Backbone interact. energy: -0.190 local terms energy: -123.482409 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -34.753 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: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -385.373834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.373834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.373834 (E_RNA) where: Base-Base interactions energy: -264.839 where: short stacking energy: -116.636 Base-Backbone interact. energy: -0.503 local terms energy: -120.031985 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -16.962 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: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -394.092752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.092752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.092752 (E_RNA) where: Base-Base interactions energy: -272.857 where: short stacking energy: -122.053 Base-Backbone interact. energy: -0.632 local terms energy: -120.603790 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -367.490246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.490246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.490246 (E_RNA) where: Base-Base interactions energy: -248.111 where: short stacking energy: -113.190 Base-Backbone interact. energy: -0.039 local terms energy: -119.340627 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -331.375289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.375289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.375289 (E_RNA) where: Base-Base interactions energy: -228.681 where: short stacking energy: -94.960 Base-Backbone interact. energy: -0.131 local terms energy: -102.562522 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -315.864157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.864157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.864157 (E_RNA) where: Base-Base interactions energy: -211.350 where: short stacking energy: -88.387 Base-Backbone interact. energy: -0.315 local terms energy: -104.198862 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -19.172 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: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -286.923925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.923925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.923925 (E_RNA) where: Base-Base interactions energy: -184.937 where: short stacking energy: -87.772 Base-Backbone interact. energy: -1.722 local terms energy: -100.264509 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -24.860 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: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -137.527008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.527008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.527008 (E_RNA) where: Base-Base interactions energy: -58.872 where: short stacking energy: -42.049 Base-Backbone interact. energy: -1.184 local terms energy: -77.470947 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -121.495127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.495127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.495127 (E_RNA) where: Base-Base interactions energy: -47.777 where: short stacking energy: -47.777 Base-Backbone interact. energy: -0.187 local terms energy: -73.531027 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -8.763 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: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -113.141628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.141628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.141628 (E_RNA) where: Base-Base interactions energy: -48.720 where: short stacking energy: -35.371 Base-Backbone interact. energy: -0.393 local terms energy: -64.029132 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -7.121 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: 1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -392.129121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.129121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.129121 (E_RNA) where: Base-Base interactions energy: -273.002 where: short stacking energy: -119.154 Base-Backbone interact. energy: -0.003 local terms energy: -119.123816 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -35.382 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -383.843225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.843225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.843225 (E_RNA) where: Base-Base interactions energy: -257.147 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.157 local terms energy: -126.539154 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -378.036893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.036893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.036893 (E_RNA) where: Base-Base interactions energy: -258.419 where: short stacking energy: -121.033 Base-Backbone interact. energy: -0.018 local terms energy: -119.599708 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -36.006 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: 113 Temperature: 1.050000 Total energy: -375.000664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.000664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.000664 (E_RNA) where: Base-Base interactions energy: -258.858 where: short stacking energy: -112.740 Base-Backbone interact. energy: 0.831 local terms energy: -116.973899 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -31.864 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -323.930434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.930434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.930434 (E_RNA) where: Base-Base interactions energy: -211.000 where: short stacking energy: -88.279 Base-Backbone interact. energy: -0.517 local terms energy: -112.413816 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -315.478350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.478350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.478350 (E_RNA) where: Base-Base interactions energy: -219.612 where: short stacking energy: -99.292 Base-Backbone interact. energy: -0.632 local terms energy: -95.234598 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -294.114843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.114843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.114843 (E_RNA) where: Base-Base interactions energy: -193.784 where: short stacking energy: -78.407 Base-Backbone interact. energy: -0.170 local terms energy: -100.160355 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -122.804690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.804690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.804690 (E_RNA) where: Base-Base interactions energy: -43.576 where: short stacking energy: -34.379 Base-Backbone interact. energy: -0.346 local terms energy: -78.883155 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -15.743 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: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -110.840563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.840563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.840563 (E_RNA) where: Base-Base interactions energy: -40.778 where: short stacking energy: -40.702 Base-Backbone interact. energy: -0.294 local terms energy: -69.768886 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -99.805318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.805318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.805318 (E_RNA) where: Base-Base interactions energy: -35.303 where: short stacking energy: -30.738 Base-Backbone interact. energy: -1.534 local terms energy: -62.967729 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -381.911569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.911569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.911569 (E_RNA) where: Base-Base interactions energy: -258.947 where: short stacking energy: -112.167 Base-Backbone interact. energy: -0.240 local terms energy: -122.724451 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -383.540687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.540687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.540687 (E_RNA) where: Base-Base interactions energy: -253.822 where: short stacking energy: -121.706 Base-Backbone interact. energy: -0.040 local terms energy: -129.678542 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -36.784 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: 114 Temperature: 1.000000 Total energy: -374.360037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.360037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.360037 (E_RNA) where: Base-Base interactions energy: -248.567 where: short stacking energy: -113.510 Base-Backbone interact. energy: -0.004 local terms energy: -125.789427 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -370.502346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.502346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.502346 (E_RNA) where: Base-Base interactions energy: -249.648 where: short stacking energy: -102.112 Base-Backbone interact. energy: -0.865 local terms energy: -119.988784 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -306.473213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.473213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.473213 (E_RNA) where: Base-Base interactions energy: -198.356 where: short stacking energy: -91.520 Base-Backbone interact. energy: -0.369 local terms energy: -107.747627 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -312.680614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.680614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.680614 (E_RNA) where: Base-Base interactions energy: -209.960 where: short stacking energy: -79.576 Base-Backbone interact. energy: 4.415 local terms energy: -107.135664 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -307.126269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.126269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.126269 (E_RNA) where: Base-Base interactions energy: -209.828 where: short stacking energy: -89.946 Base-Backbone interact. energy: -0.561 local terms energy: -96.737220 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -227.591708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.591708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.591708 (E_RNA) where: Base-Base interactions energy: -147.144 where: short stacking energy: -63.406 Base-Backbone interact. energy: -0.508 local terms energy: -79.938957 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -7.363 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: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -112.112812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.112812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.112812 (E_RNA) where: Base-Base interactions energy: -37.825 where: short stacking energy: -33.400 Base-Backbone interact. energy: -0.340 local terms energy: -73.947986 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -106.540385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.540385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.540385 (E_RNA) where: Base-Base interactions energy: -40.923 where: short stacking energy: -31.790 Base-Backbone interact. energy: -0.343 local terms energy: -65.274139 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: 1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -395.773049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.773049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.773049 (E_RNA) where: Base-Base interactions energy: -269.418 where: short stacking energy: -120.363 Base-Backbone interact. energy: -2.124 local terms energy: -124.231599 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -363.785393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.785393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.785393 (E_RNA) where: Base-Base interactions energy: -256.416 where: short stacking energy: -99.451 Base-Backbone interact. energy: -0.089 local terms energy: -107.280549 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -375.396709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.396709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.396709 (E_RNA) where: Base-Base interactions energy: -255.975 where: short stacking energy: -114.143 Base-Backbone interact. energy: -0.479 local terms energy: -118.942980 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -372.510261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.510261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.510261 (E_RNA) where: Base-Base interactions energy: -245.317 where: short stacking energy: -107.764 Base-Backbone interact. energy: -0.790 local terms energy: -126.402802 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -310.884008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.884008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.884008 (E_RNA) where: Base-Base interactions energy: -204.157 where: short stacking energy: -80.235 Base-Backbone interact. energy: -0.666 local terms energy: -106.060286 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -311.071976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.071976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.071976 (E_RNA) where: Base-Base interactions energy: -206.642 where: short stacking energy: -87.312 Base-Backbone interact. energy: -0.171 local terms energy: -104.259104 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -13.715 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: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -317.865057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.865057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.865057 (E_RNA) where: Base-Base interactions energy: -213.672 where: short stacking energy: -81.542 Base-Backbone interact. energy: -0.352 local terms energy: -103.840662 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -224.926944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.926944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.926944 (E_RNA) where: Base-Base interactions energy: -141.099 where: short stacking energy: -68.820 Base-Backbone interact. energy: -1.373 local terms energy: -82.454942 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -12.887 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: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -110.416967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.416967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.416967 (E_RNA) where: Base-Base interactions energy: -43.733 where: short stacking energy: -39.991 Base-Backbone interact. energy: -0.241 local terms energy: -66.442845 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -13.819 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: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -104.198982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.198982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.198982 (E_RNA) where: Base-Base interactions energy: -43.813 where: short stacking energy: -31.320 Base-Backbone interact. energy: -0.340 local terms energy: -60.046405 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: 3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -391.405326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.405326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.405326 (E_RNA) where: Base-Base interactions energy: -262.508 where: short stacking energy: -123.595 Base-Backbone interact. energy: -0.345 local terms energy: -128.552900 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -382.503725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.503725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.503725 (E_RNA) where: Base-Base interactions energy: -263.862 where: short stacking energy: -123.435 Base-Backbone interact. energy: -0.311 local terms energy: -118.330365 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -13.952 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: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -377.610386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.610386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.610386 (E_RNA) where: Base-Base interactions energy: -259.182 where: short stacking energy: -114.078 Base-Backbone interact. energy: -0.032 local terms energy: -118.396572 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -39.092 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -371.611964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.611964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.611964 (E_RNA) where: Base-Base interactions energy: -256.748 where: short stacking energy: -117.425 Base-Backbone interact. energy: -0.005 local terms energy: -114.859041 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -318.777663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.777663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.777663 (E_RNA) where: Base-Base interactions energy: -212.066 where: short stacking energy: -93.603 Base-Backbone interact. energy: -0.485 local terms energy: -106.226416 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -292.598994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.598994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.598994 (E_RNA) where: Base-Base interactions energy: -188.754 where: short stacking energy: -84.825 Base-Backbone interact. energy: -0.381 local terms energy: -103.464257 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -27.047 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: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -305.103473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.103473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.103473 (E_RNA) where: Base-Base interactions energy: -203.268 where: short stacking energy: -85.071 Base-Backbone interact. energy: -1.287 local terms energy: -100.548145 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -225.285287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.285287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.285287 (E_RNA) where: Base-Base interactions energy: -133.447 where: short stacking energy: -65.365 Base-Backbone interact. energy: -0.451 local terms energy: -91.387359 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -12.187 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: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -106.410878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.410878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.410878 (E_RNA) where: Base-Base interactions energy: -43.830 where: short stacking energy: -37.677 Base-Backbone interact. energy: 1.027 local terms energy: -63.607883 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: 1.404 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: 116 Temperature: 1.350000 Total energy: -103.092685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.092685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.092685 (E_RNA) where: Base-Base interactions energy: -41.658 where: short stacking energy: -37.969 Base-Backbone interact. energy: -0.587 local terms energy: -60.847787 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: 4.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -388.322042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.322042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.322042 (E_RNA) where: Base-Base interactions energy: -266.710 where: short stacking energy: -116.201 Base-Backbone interact. energy: 1.229 local terms energy: -122.841479 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -384.029714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.029714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.029714 (E_RNA) where: Base-Base interactions energy: -262.957 where: short stacking energy: -111.945 Base-Backbone interact. energy: -0.619 local terms energy: -120.453638 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -383.789835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.789835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.789835 (E_RNA) where: Base-Base interactions energy: -260.206 where: short stacking energy: -118.065 Base-Backbone interact. energy: -0.059 local terms energy: -123.524709 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -37.914 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: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -373.273410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.273410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.273410 (E_RNA) where: Base-Base interactions energy: -252.015 where: short stacking energy: -116.173 Base-Backbone interact. energy: -0.007 local terms energy: -121.251464 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -312.230556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.230556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.230556 (E_RNA) where: Base-Base interactions energy: -212.820 where: short stacking energy: -86.612 Base-Backbone interact. energy: -0.199 local terms energy: -99.211507 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -311.561414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.561414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.561414 (E_RNA) where: Base-Base interactions energy: -208.277 where: short stacking energy: -85.914 Base-Backbone interact. energy: -0.331 local terms energy: -102.953149 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -18.075 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: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -283.455950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.455950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.455950 (E_RNA) where: Base-Base interactions energy: -190.009 where: short stacking energy: -78.640 Base-Backbone interact. energy: -0.194 local terms energy: -93.252360 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -184.876814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.876814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.876814 (E_RNA) where: Base-Base interactions energy: -101.520 where: short stacking energy: -52.798 Base-Backbone interact. energy: -0.323 local terms energy: -83.033262 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -112.110553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.110553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.110553 (E_RNA) where: Base-Base interactions energy: -37.028 where: short stacking energy: -37.033 Base-Backbone interact. energy: -0.625 local terms energy: -74.456864 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -107.492364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.492364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.492364 (E_RNA) where: Base-Base interactions energy: -43.018 where: short stacking energy: -39.562 Base-Backbone interact. energy: -0.061 local terms energy: -64.412572 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -390.002560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.002560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.002560 (E_RNA) where: Base-Base interactions energy: -267.112 where: short stacking energy: -117.380 Base-Backbone interact. energy: -0.045 local terms energy: -122.845670 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -384.019354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.019354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.019354 (E_RNA) where: Base-Base interactions energy: -259.677 where: short stacking energy: -109.851 Base-Backbone interact. energy: -0.081 local terms energy: -124.261667 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -380.560218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.560218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.560218 (E_RNA) where: Base-Base interactions energy: -256.674 where: short stacking energy: -109.551 Base-Backbone interact. energy: -0.586 local terms energy: -123.300105 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -376.992699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.992699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.992699 (E_RNA) where: Base-Base interactions energy: -257.720 where: short stacking energy: -111.856 Base-Backbone interact. energy: -0.689 local terms energy: -118.584381 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -17.871 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: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -304.809366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.809366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.809366 (E_RNA) where: Base-Base interactions energy: -209.835 where: short stacking energy: -80.618 Base-Backbone interact. energy: -0.540 local terms energy: -94.433967 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -310.046230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.046230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.046230 (E_RNA) where: Base-Base interactions energy: -215.416 where: short stacking energy: -88.661 Base-Backbone interact. energy: -1.875 local terms energy: -92.755210 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -7.445 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: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -190.810593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.810593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.810593 (E_RNA) where: Base-Base interactions energy: -100.615 where: short stacking energy: -57.897 Base-Backbone interact. energy: -0.109 local terms energy: -90.086339 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -12.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -243.829237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.829237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.829237 (E_RNA) where: Base-Base interactions energy: -162.917 where: short stacking energy: -59.474 Base-Backbone interact. energy: -0.040 local terms energy: -80.872526 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -112.358814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.358814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.358814 (E_RNA) where: Base-Base interactions energy: -36.516 where: short stacking energy: -30.314 Base-Backbone interact. energy: -0.990 local terms energy: -74.852649 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -103.392159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.392159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.392159 (E_RNA) where: Base-Base interactions energy: -29.400 where: short stacking energy: -29.400 Base-Backbone interact. energy: 1.096 local terms energy: -75.088120 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -9.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -392.424614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.424614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.424614 (E_RNA) where: Base-Base interactions energy: -264.149 where: short stacking energy: -115.601 Base-Backbone interact. energy: -0.002 local terms energy: -128.273650 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -378.835986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.835986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.835986 (E_RNA) where: Base-Base interactions energy: -256.683 where: short stacking energy: -108.003 Base-Backbone interact. energy: -0.658 local terms energy: -121.494564 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -376.773297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.773297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.773297 (E_RNA) where: Base-Base interactions energy: -260.155 where: short stacking energy: -117.000 Base-Backbone interact. energy: -0.026 local terms energy: -116.592666 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -15.480 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: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -362.668030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.668030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.668030 (E_RNA) where: Base-Base interactions energy: -242.910 where: short stacking energy: -105.384 Base-Backbone interact. energy: -0.056 local terms energy: -119.702042 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -33.499 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: -299.524487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.524487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.524487 (E_RNA) where: Base-Base interactions energy: -194.951 where: short stacking energy: -80.524 Base-Backbone interact. energy: -0.158 local terms energy: -104.415718 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -321.908721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.908721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.908721 (E_RNA) where: Base-Base interactions energy: -216.641 where: short stacking energy: -101.211 Base-Backbone interact. energy: -0.024 local terms energy: -105.243327 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -210.891581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.891581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.891581 (E_RNA) where: Base-Base interactions energy: -122.099 where: short stacking energy: -79.008 Base-Backbone interact. energy: -0.043 local terms energy: -88.749448 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -200.934442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.934442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.934442 (E_RNA) where: Base-Base interactions energy: -119.382 where: short stacking energy: -55.936 Base-Backbone interact. energy: -0.813 local terms energy: -80.739596 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -109.218457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.218457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.218457 (E_RNA) where: Base-Base interactions energy: -46.287 where: short stacking energy: -41.565 Base-Backbone interact. energy: 2.552 local terms energy: -65.483247 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -111.937260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.937260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.937260 (E_RNA) where: Base-Base interactions energy: -36.453 where: short stacking energy: -36.453 Base-Backbone interact. energy: -0.220 local terms energy: -75.264568 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -15.777 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: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -384.289231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.289231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.289231 (E_RNA) where: Base-Base interactions energy: -257.529 where: short stacking energy: -120.069 Base-Backbone interact. energy: -0.103 local terms energy: -126.656877 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -34.390 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: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -383.277598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.277598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.277598 (E_RNA) where: Base-Base interactions energy: -265.366 where: short stacking energy: -119.710 Base-Backbone interact. energy: -0.283 local terms energy: -117.628570 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -36.987 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: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -368.822492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.822492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.822492 (E_RNA) where: Base-Base interactions energy: -256.449 where: short stacking energy: -120.049 Base-Backbone interact. energy: -0.005 local terms energy: -112.368327 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -363.770696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.770696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.770696 (E_RNA) where: Base-Base interactions energy: -244.631 where: short stacking energy: -111.741 Base-Backbone interact. energy: -0.476 local terms energy: -118.663743 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -33.992 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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -308.437129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.437129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.437129 (E_RNA) where: Base-Base interactions energy: -213.082 where: short stacking energy: -94.764 Base-Backbone interact. energy: -0.419 local terms energy: -94.936892 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -26.218 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: 120 Temperature: 1.150000 Total energy: -291.186993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.186993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.186993 (E_RNA) where: Base-Base interactions energy: -203.997 where: short stacking energy: -82.963 Base-Backbone interact. energy: -0.366 local terms energy: -86.823942 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -201.220250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.220250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.220250 (E_RNA) where: Base-Base interactions energy: -122.280 where: short stacking energy: -62.037 Base-Backbone interact. energy: 0.285 local terms energy: -79.225403 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -185.121976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.121976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.121976 (E_RNA) where: Base-Base interactions energy: -108.781 where: short stacking energy: -65.348 Base-Backbone interact. energy: -0.089 local terms energy: -76.252116 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -119.799789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.799789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.799789 (E_RNA) where: Base-Base interactions energy: -51.970 where: short stacking energy: -46.383 Base-Backbone interact. energy: -0.261 local terms energy: -67.568736 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -5.257 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: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -109.843070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.843070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.843070 (E_RNA) where: Base-Base interactions energy: -34.680 where: short stacking energy: -26.831 Base-Backbone interact. energy: -1.209 local terms energy: -73.954211 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: 0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -391.912450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.912450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.912450 (E_RNA) where: Base-Base interactions energy: -265.422 where: short stacking energy: -113.746 Base-Backbone interact. energy: -0.095 local terms energy: -126.395745 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -390.615097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.615097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.615097 (E_RNA) where: Base-Base interactions energy: -272.946 where: short stacking energy: -122.071 Base-Backbone interact. energy: 2.624 local terms energy: -120.292930 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -366.006071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.006071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.006071 (E_RNA) where: Base-Base interactions energy: -251.204 where: short stacking energy: -112.116 Base-Backbone interact. energy: -0.669 local terms energy: -114.133171 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -29.176 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: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -368.011678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.011678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.011678 (E_RNA) where: Base-Base interactions energy: -256.344 where: short stacking energy: -111.581 Base-Backbone interact. energy: 1.142 local terms energy: -112.810090 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -32.952 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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -314.718837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.718837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.718837 (E_RNA) where: Base-Base interactions energy: -200.283 where: short stacking energy: -86.526 Base-Backbone interact. energy: -0.569 local terms energy: -113.867150 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -314.012886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.012886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.012886 (E_RNA) where: Base-Base interactions energy: -205.790 where: short stacking energy: -84.513 Base-Backbone interact. energy: -0.353 local terms energy: -107.870077 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -28.140 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: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -207.162337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.162337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.162337 (E_RNA) where: Base-Base interactions energy: -124.752 where: short stacking energy: -53.683 Base-Backbone interact. energy: -0.740 local terms energy: -81.670913 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -9.396 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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -131.726953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.726953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.726953 (E_RNA) where: Base-Base interactions energy: -46.222 where: short stacking energy: -42.547 Base-Backbone interact. energy: -0.460 local terms energy: -85.045165 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -9.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -175.759657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.759657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.759657 (E_RNA) where: Base-Base interactions energy: -96.706 where: short stacking energy: -47.287 Base-Backbone interact. energy: -0.223 local terms energy: -78.830823 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -13.005 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: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -107.428103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.428103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.428103 (E_RNA) where: Base-Base interactions energy: -37.021 where: short stacking energy: -28.752 Base-Backbone interact. energy: 0.033 local terms energy: -70.440237 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -14.988 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: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -394.529224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.529224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.529224 (E_RNA) where: Base-Base interactions energy: -267.250 where: short stacking energy: -118.151 Base-Backbone interact. energy: -0.339 local terms energy: -126.940156 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -36.924 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -391.683779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.683779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.683779 (E_RNA) where: Base-Base interactions energy: -262.874 where: short stacking energy: -118.205 Base-Backbone interact. energy: -0.990 local terms energy: -127.819991 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -389.689545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.689545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.689545 (E_RNA) where: Base-Base interactions energy: -266.771 where: short stacking energy: -118.166 Base-Backbone interact. energy: -0.123 local terms energy: -122.795607 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -380.126616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.126616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.126616 (E_RNA) where: Base-Base interactions energy: -258.635 where: short stacking energy: -118.080 Base-Backbone interact. energy: -0.007 local terms energy: -121.484821 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -36.288 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: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -322.378838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.378838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.378838 (E_RNA) where: Base-Base interactions energy: -222.261 where: short stacking energy: -79.147 Base-Backbone interact. energy: -0.220 local terms energy: -99.897980 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -317.715441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.715441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.715441 (E_RNA) where: Base-Base interactions energy: -216.118 where: short stacking energy: -96.093 Base-Backbone interact. energy: -0.053 local terms energy: -101.544701 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -235.068536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.068536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.068536 (E_RNA) where: Base-Base interactions energy: -151.993 where: short stacking energy: -68.960 Base-Backbone interact. energy: 0.568 local terms energy: -83.643550 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -10.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -115.924456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.924456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.924456 (E_RNA) where: Base-Base interactions energy: -45.822 where: short stacking energy: -38.575 Base-Backbone interact. energy: 0.612 local terms energy: -70.714495 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -11.325 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: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -117.479629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.479629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.479629 (E_RNA) where: Base-Base interactions energy: -42.259 where: short stacking energy: -34.539 Base-Backbone interact. energy: -0.483 local terms energy: -74.738124 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -13.900 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: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -132.828082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.828082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.828082 (E_RNA) where: Base-Base interactions energy: -54.213 where: short stacking energy: -23.633 Base-Backbone interact. energy: 0.129 local terms energy: -78.744390 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -388.543565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.543565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.543565 (E_RNA) where: Base-Base interactions energy: -265.744 where: short stacking energy: -118.582 Base-Backbone interact. energy: -0.042 local terms energy: -122.758132 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -381.523138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.523138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.523138 (E_RNA) where: Base-Base interactions energy: -264.248 where: short stacking energy: -111.781 Base-Backbone interact. energy: -0.348 local terms energy: -116.927249 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -35.489 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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -377.925211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.925211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.925211 (E_RNA) where: Base-Base interactions energy: -259.345 where: short stacking energy: -115.220 Base-Backbone interact. energy: -0.512 local terms energy: -118.068627 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -17.768 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: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -370.701381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.701381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.701381 (E_RNA) where: Base-Base interactions energy: -243.378 where: short stacking energy: -112.979 Base-Backbone interact. energy: -0.019 local terms energy: -127.304644 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -317.391481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.391481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.391481 (E_RNA) where: Base-Base interactions energy: -208.006 where: short stacking energy: -89.683 Base-Backbone interact. energy: -1.437 local terms energy: -107.949038 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -19.830 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: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -318.813749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.813749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.813749 (E_RNA) where: Base-Base interactions energy: -215.651 where: short stacking energy: -85.036 Base-Backbone interact. energy: -0.024 local terms energy: -103.139124 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -17.762 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: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -231.931642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.931642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.931642 (E_RNA) where: Base-Base interactions energy: -141.790 where: short stacking energy: -60.593 Base-Backbone interact. energy: -0.196 local terms energy: -89.945345 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -7.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -127.755490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.755490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.755490 (E_RNA) where: Base-Base interactions energy: -50.463 where: short stacking energy: -44.154 Base-Backbone interact. energy: -0.375 local terms energy: -76.917051 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -7.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -107.723673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.723673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.723673 (E_RNA) where: Base-Base interactions energy: -45.945 where: short stacking energy: -38.298 Base-Backbone interact. energy: -0.015 local terms energy: -61.764034 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: 0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -130.147868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.147868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.147868 (E_RNA) where: Base-Base interactions energy: -62.684 where: short stacking energy: -23.698 Base-Backbone interact. energy: -1.261 local terms energy: -66.202366 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -10.390 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: 2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -389.047827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.047827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.047827 (E_RNA) where: Base-Base interactions energy: -257.036 where: short stacking energy: -117.309 Base-Backbone interact. energy: -0.704 local terms energy: -131.307762 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -387.498076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.498076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.498076 (E_RNA) where: Base-Base interactions energy: -260.086 where: short stacking energy: -117.101 Base-Backbone interact. energy: -0.487 local terms energy: -126.925607 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -379.467448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.467448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.467448 (E_RNA) where: Base-Base interactions energy: -258.244 where: short stacking energy: -114.713 Base-Backbone interact. energy: -0.002 local terms energy: -121.221852 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -365.112815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.112815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.112815 (E_RNA) where: Base-Base interactions energy: -246.469 where: short stacking energy: -103.073 Base-Backbone interact. energy: -0.011 local terms energy: -118.632767 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -31.722 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -322.750993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.750993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.750993 (E_RNA) where: Base-Base interactions energy: -224.633 where: short stacking energy: -91.264 Base-Backbone interact. energy: -0.544 local terms energy: -97.574484 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -11.481 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -22.359 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -334.667677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.667677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.667677 (E_RNA) where: Base-Base interactions energy: -220.628 where: short stacking energy: -90.370 Base-Backbone interact. energy: -0.881 local terms energy: -113.159379 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -32.301 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: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -254.707362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.707362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.707362 (E_RNA) where: Base-Base interactions energy: -158.390 where: short stacking energy: -74.197 Base-Backbone interact. energy: -0.059 local terms energy: -96.258667 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -16.217 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: 124 Temperature: 1.250000 Total energy: -130.272544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.272544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.272544 (E_RNA) where: Base-Base interactions energy: -54.819 where: short stacking energy: -27.731 Base-Backbone interact. energy: -0.510 local terms energy: -74.943051 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -4.351 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: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -129.162400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.162400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.162400 (E_RNA) where: Base-Base interactions energy: -60.875 where: short stacking energy: -41.785 Base-Backbone interact. energy: -0.229 local terms energy: -68.058398 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -110.855131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.855131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.855131 (E_RNA) where: Base-Base interactions energy: -44.148 where: short stacking energy: -41.855 Base-Backbone interact. energy: 0.806 local terms energy: -67.513484 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: 4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -391.443353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.443353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.443353 (E_RNA) where: Base-Base interactions energy: -268.910 where: short stacking energy: -116.770 Base-Backbone interact. energy: -0.690 local terms energy: -121.842726 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -375.994858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.994858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.994858 (E_RNA) where: Base-Base interactions energy: -252.277 where: short stacking energy: -111.285 Base-Backbone interact. energy: -0.295 local terms energy: -123.423213 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -392.672306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.672306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.672306 (E_RNA) where: Base-Base interactions energy: -268.336 where: short stacking energy: -118.725 Base-Backbone interact. energy: -0.132 local terms energy: -124.204176 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -364.682593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.682593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.682593 (E_RNA) where: Base-Base interactions energy: -243.798 where: short stacking energy: -108.109 Base-Backbone interact. energy: -0.692 local terms energy: -120.192256 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -314.250466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.250466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.250466 (E_RNA) where: Base-Base interactions energy: -211.696 where: short stacking energy: -80.922 Base-Backbone interact. energy: -0.197 local terms energy: -102.357451 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -302.268193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.268193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.268193 (E_RNA) where: Base-Base interactions energy: -192.366 where: short stacking energy: -82.089 Base-Backbone interact. energy: -0.331 local terms energy: -109.571534 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -15.621 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: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -259.046886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.046886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.046886 (E_RNA) where: Base-Base interactions energy: -168.001 where: short stacking energy: -81.542 Base-Backbone interact. energy: -0.641 local terms energy: -90.404651 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -20.762 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: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -144.394352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.394352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.394352 (E_RNA) where: Base-Base interactions energy: -67.842 where: short stacking energy: -38.215 Base-Backbone interact. energy: -1.226 local terms energy: -75.326755 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -4.538 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: 125 Temperature: 1.300000 Total energy: -113.040474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.040474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.040474 (E_RNA) where: Base-Base interactions energy: -38.910 where: short stacking energy: -35.866 Base-Backbone interact. energy: -0.440 local terms energy: -73.690934 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -5.283 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: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -126.096795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.096795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.096795 (E_RNA) where: Base-Base interactions energy: -46.129 where: short stacking energy: -44.016 Base-Backbone interact. energy: 0.714 local terms energy: -80.681749 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -401.434974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.434974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.434974 (E_RNA) where: Base-Base interactions energy: -273.673 where: short stacking energy: -119.110 Base-Backbone interact. energy: -0.311 local terms energy: -127.450211 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -376.521959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.521959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.521959 (E_RNA) where: Base-Base interactions energy: -259.152 where: short stacking energy: -111.745 Base-Backbone interact. energy: -0.179 local terms energy: -117.190253 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -17.604 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: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -384.196734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.196734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.196734 (E_RNA) where: Base-Base interactions energy: -260.431 where: short stacking energy: -121.599 Base-Backbone interact. energy: -0.003 local terms energy: -123.762498 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -361.761497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.761497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.761497 (E_RNA) where: Base-Base interactions energy: -245.161 where: short stacking energy: -111.687 Base-Backbone interact. energy: -0.012 local terms energy: -116.588551 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -325.340329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.340329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.340329 (E_RNA) where: Base-Base interactions energy: -226.636 where: short stacking energy: -98.264 Base-Backbone interact. energy: 0.467 local terms energy: -99.170533 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -300.313431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.313431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.313431 (E_RNA) where: Base-Base interactions energy: -205.014 where: short stacking energy: -82.199 Base-Backbone interact. energy: -1.022 local terms energy: -94.277889 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -21.882 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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -248.954373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.954373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.954373 (E_RNA) where: Base-Base interactions energy: -154.912 where: short stacking energy: -69.212 Base-Backbone interact. energy: -0.467 local terms energy: -93.576283 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -121.095656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.095656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.095656 (E_RNA) where: Base-Base interactions energy: -42.145 where: short stacking energy: -42.145 Base-Backbone interact. energy: -0.464 local terms energy: -78.486411 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -1.684 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: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -105.350169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.350169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.350169 (E_RNA) where: Base-Base interactions energy: -37.325 where: short stacking energy: -37.325 Base-Backbone interact. energy: 1.005 local terms energy: -69.029763 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -99.911494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.911494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.911494 (E_RNA) where: Base-Base interactions energy: -35.537 where: short stacking energy: -32.908 Base-Backbone interact. energy: -0.413 local terms energy: -63.961159 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: 0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -389.437949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.437949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.437949 (E_RNA) where: Base-Base interactions energy: -264.999 where: short stacking energy: -121.337 Base-Backbone interact. energy: -0.030 local terms energy: -124.408962 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -387.558866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.558866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.558866 (E_RNA) where: Base-Base interactions energy: -258.594 where: short stacking energy: -121.644 Base-Backbone interact. energy: -0.013 local terms energy: -128.951917 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -38.056 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: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -379.209947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.209947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.209947 (E_RNA) where: Base-Base interactions energy: -255.486 where: short stacking energy: -111.396 Base-Backbone interact. energy: -0.000 local terms energy: -123.724090 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -38.081 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: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -364.770351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.770351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.770351 (E_RNA) where: Base-Base interactions energy: -246.743 where: short stacking energy: -111.696 Base-Backbone interact. energy: -0.064 local terms energy: -117.962561 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -300.120784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.120784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.120784 (E_RNA) where: Base-Base interactions energy: -195.729 where: short stacking energy: -80.959 Base-Backbone interact. energy: -0.490 local terms energy: -103.901916 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -316.213857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.213857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.213857 (E_RNA) where: Base-Base interactions energy: -216.410 where: short stacking energy: -93.096 Base-Backbone interact. energy: -0.071 local terms energy: -99.733251 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -259.015480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.015480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.015480 (E_RNA) where: Base-Base interactions energy: -169.493 where: short stacking energy: -68.007 Base-Backbone interact. energy: 1.359 local terms energy: -90.882105 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -108.009071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.009071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.009071 (E_RNA) where: Base-Base interactions energy: -40.590 where: short stacking energy: -28.781 Base-Backbone interact. energy: 0.088 local terms energy: -67.506515 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -1.323 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: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -120.863080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.863080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.863080 (E_RNA) where: Base-Base interactions energy: -47.370 where: short stacking energy: -45.770 Base-Backbone interact. energy: -0.111 local terms energy: -73.381505 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -106.287278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.287278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.287278 (E_RNA) where: Base-Base interactions energy: -43.599 where: short stacking energy: -29.226 Base-Backbone interact. energy: -0.069 local terms energy: -62.619304 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: 2.510 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -392.899764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.899764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.899764 (E_RNA) where: Base-Base interactions energy: -263.586 where: short stacking energy: -126.169 Base-Backbone interact. energy: -0.010 local terms energy: -129.303740 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -19.701 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: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -389.371143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.371143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.371143 (E_RNA) where: Base-Base interactions energy: -261.848 where: short stacking energy: -118.124 Base-Backbone interact. energy: -0.082 local terms energy: -127.440611 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -34.717 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: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -395.965242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.965242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.965242 (E_RNA) where: Base-Base interactions energy: -270.690 where: short stacking energy: -125.005 Base-Backbone interact. energy: 0.312 local terms energy: -125.587254 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -353.603851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.603851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.603851 (E_RNA) where: Base-Base interactions energy: -237.611 where: short stacking energy: -111.592 Base-Backbone interact. energy: -0.002 local terms energy: -115.990950 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -33.739 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: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -330.661623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.661623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.661623 (E_RNA) where: Base-Base interactions energy: -216.418 where: short stacking energy: -92.481 Base-Backbone interact. energy: -0.008 local terms energy: -114.235903 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -290.631392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.631392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.631392 (E_RNA) where: Base-Base interactions energy: -194.808 where: short stacking energy: -84.230 Base-Backbone interact. energy: -0.245 local terms energy: -95.578656 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -24.498 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -295.367451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.367451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.367451 (E_RNA) where: Base-Base interactions energy: -200.718 where: short stacking energy: -78.857 Base-Backbone interact. energy: -0.529 local terms energy: -94.120669 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -22.854 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: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -144.464666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.464666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.464666 (E_RNA) where: Base-Base interactions energy: -70.866 where: short stacking energy: -45.352 Base-Backbone interact. energy: 0.187 local terms energy: -73.786160 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -11.748 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: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -119.177698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.177698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.177698 (E_RNA) where: Base-Base interactions energy: -37.059 where: short stacking energy: -34.060 Base-Backbone interact. energy: -0.099 local terms energy: -82.019202 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -109.592668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.592668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.592668 (E_RNA) where: Base-Base interactions energy: -31.518 where: short stacking energy: -31.518 Base-Backbone interact. energy: -0.115 local terms energy: -77.959758 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -393.295399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.295399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.295399 (E_RNA) where: Base-Base interactions energy: -267.759 where: short stacking energy: -120.385 Base-Backbone interact. energy: -0.330 local terms energy: -125.206344 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -36.108 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: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -390.996046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.996046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.996046 (E_RNA) where: Base-Base interactions energy: -268.593 where: short stacking energy: -124.054 Base-Backbone interact. energy: -2.352 local terms energy: -120.051203 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -379.062218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.062218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.062218 (E_RNA) where: Base-Base interactions energy: -255.208 where: short stacking energy: -122.221 Base-Backbone interact. energy: -0.179 local terms energy: -123.675123 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -359.010018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.010018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.010018 (E_RNA) where: Base-Base interactions energy: -239.211 where: short stacking energy: -105.244 Base-Backbone interact. energy: -0.017 local terms energy: -119.782424 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -337.198895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.198895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.198895 (E_RNA) where: Base-Base interactions energy: -226.652 where: short stacking energy: -92.207 Base-Backbone interact. energy: -0.109 local terms energy: -110.437371 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -307.196916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.196916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.196916 (E_RNA) where: Base-Base interactions energy: -209.894 where: short stacking energy: -88.119 Base-Backbone interact. energy: -0.022 local terms energy: -97.280290 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -16.680 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: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -291.519634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.519634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.519634 (E_RNA) where: Base-Base interactions energy: -192.908 where: short stacking energy: -79.334 Base-Backbone interact. energy: -0.415 local terms energy: -98.196238 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -21.611 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: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -126.722606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.722606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.722606 (E_RNA) where: Base-Base interactions energy: -46.608 where: short stacking energy: -46.608 Base-Backbone interact. energy: -0.973 local terms energy: -79.140740 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -10.189 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: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -157.024503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.024503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.024503 (E_RNA) where: Base-Base interactions energy: -91.662 where: short stacking energy: -52.485 Base-Backbone interact. energy: -0.686 local terms energy: -64.676092 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -129.795153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.795153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.795153 (E_RNA) where: Base-Base interactions energy: -58.730 where: short stacking energy: -37.048 Base-Backbone interact. energy: -0.662 local terms energy: -70.402683 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: 0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -385.648786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.648786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.648786 (E_RNA) where: Base-Base interactions energy: -261.592 where: short stacking energy: -123.191 Base-Backbone interact. energy: -0.012 local terms energy: -124.044827 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -33.256 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: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -391.406892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.406892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.406892 (E_RNA) where: Base-Base interactions energy: -268.020 where: short stacking energy: -122.410 Base-Backbone interact. energy: -0.053 local terms energy: -123.334586 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -382.101424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.101424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.101424 (E_RNA) where: Base-Base interactions energy: -268.990 where: short stacking energy: -119.652 Base-Backbone interact. energy: -0.301 local terms energy: -112.810256 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -377.868641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.868641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.868641 (E_RNA) where: Base-Base interactions energy: -260.427 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.241 local terms energy: -117.201368 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -33.639 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: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -308.798275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.798275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.798275 (E_RNA) where: Base-Base interactions energy: -206.552 where: short stacking energy: -90.832 Base-Backbone interact. energy: 0.142 local terms energy: -102.387543 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -326.019994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.019994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.019994 (E_RNA) where: Base-Base interactions energy: -215.194 where: short stacking energy: -96.591 Base-Backbone interact. energy: -1.118 local terms energy: -109.708777 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -292.618426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.618426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.618426 (E_RNA) where: Base-Base interactions energy: -192.423 where: short stacking energy: -85.971 Base-Backbone interact. energy: -0.043 local terms energy: -100.152255 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -114.119427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.119427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.119427 (E_RNA) where: Base-Base interactions energy: -46.003 where: short stacking energy: -37.347 Base-Backbone interact. energy: -0.321 local terms energy: -67.795392 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -162.154542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.154542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.154542 (E_RNA) where: Base-Base interactions energy: -82.572 where: short stacking energy: -44.750 Base-Backbone interact. energy: -1.617 local terms energy: -77.965843 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -111.893149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.893149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.893149 (E_RNA) where: Base-Base interactions energy: -45.065 where: short stacking energy: -30.142 Base-Backbone interact. energy: -0.352 local terms energy: -66.476141 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -13.876 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: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -394.174713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.174713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.174713 (E_RNA) where: Base-Base interactions energy: -266.456 where: short stacking energy: -116.187 Base-Backbone interact. energy: -2.643 local terms energy: -125.075294 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -13.322 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: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -374.599471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.599471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.599471 (E_RNA) where: Base-Base interactions energy: -253.474 where: short stacking energy: -109.741 Base-Backbone interact. energy: 0.312 local terms energy: -121.437462 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -377.613584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.613584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.613584 (E_RNA) where: Base-Base interactions energy: -253.097 where: short stacking energy: -116.825 Base-Backbone interact. energy: -0.019 local terms energy: -124.497856 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -16.906 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: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -380.666715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.666715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.666715 (E_RNA) where: Base-Base interactions energy: -262.657 where: short stacking energy: -119.909 Base-Backbone interact. energy: -1.161 local terms energy: -116.848761 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -16.852 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: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -306.202957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.202957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.202957 (E_RNA) where: Base-Base interactions energy: -205.013 where: short stacking energy: -89.949 Base-Backbone interact. energy: -0.101 local terms energy: -101.089420 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -309.093274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.093274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.093274 (E_RNA) where: Base-Base interactions energy: -210.155 where: short stacking energy: -81.171 Base-Backbone interact. energy: -0.554 local terms energy: -98.383971 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -319.938859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.938859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.938859 (E_RNA) where: Base-Base interactions energy: -205.577 where: short stacking energy: -86.397 Base-Backbone interact. energy: -0.356 local terms energy: -114.005328 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -131.768788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.768788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.768788 (E_RNA) where: Base-Base interactions energy: -62.688 where: short stacking energy: -43.777 Base-Backbone interact. energy: 0.054 local terms energy: -69.134217 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -114.761997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.761997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.761997 (E_RNA) where: Base-Base interactions energy: -43.125 where: short stacking energy: -44.025 Base-Backbone interact. energy: -0.144 local terms energy: -71.493305 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -116.353988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.353988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.353988 (E_RNA) where: Base-Base interactions energy: -39.260 where: short stacking energy: -36.675 Base-Backbone interact. energy: -0.539 local terms energy: -76.554352 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -11.800 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: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -391.840741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.840741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.840741 (E_RNA) where: Base-Base interactions energy: -267.461 where: short stacking energy: -115.909 Base-Backbone interact. energy: -0.576 local terms energy: -123.803998 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -35.438 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: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -394.516014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.516014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.516014 (E_RNA) where: Base-Base interactions energy: -263.906 where: short stacking energy: -123.009 Base-Backbone interact. energy: -0.021 local terms energy: -130.588153 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -378.371445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.371445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.371445 (E_RNA) where: Base-Base interactions energy: -263.638 where: short stacking energy: -120.919 Base-Backbone interact. energy: -0.002 local terms energy: -114.731585 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -372.678121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.678121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.678121 (E_RNA) where: Base-Base interactions energy: -253.854 where: short stacking energy: -111.667 Base-Backbone interact. energy: -0.373 local terms energy: -118.450857 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -325.637466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.637466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.637466 (E_RNA) where: Base-Base interactions energy: -211.885 where: short stacking energy: -91.438 Base-Backbone interact. energy: -0.429 local terms energy: -113.323579 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -302.591205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.591205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.591205 (E_RNA) where: Base-Base interactions energy: -207.233 where: short stacking energy: -89.739 Base-Backbone interact. energy: 0.126 local terms energy: -95.484196 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -296.129905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.129905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.129905 (E_RNA) where: Base-Base interactions energy: -200.926 where: short stacking energy: -79.990 Base-Backbone interact. energy: 0.182 local terms energy: -95.386269 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -115.090751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.090751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.090751 (E_RNA) where: Base-Base interactions energy: -38.162 where: short stacking energy: -33.735 Base-Backbone interact. energy: 0.133 local terms energy: -77.062113 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -3.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -127.662773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.662773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.662773 (E_RNA) where: Base-Base interactions energy: -60.318 where: short stacking energy: -37.992 Base-Backbone interact. energy: 0.321 local terms energy: -67.665502 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -108.100501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.100501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.100501 (E_RNA) where: Base-Base interactions energy: -43.167 where: short stacking energy: -34.395 Base-Backbone interact. energy: 0.158 local terms energy: -65.091400 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -11.132 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: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -397.566411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.566411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.566411 (E_RNA) where: Base-Base interactions energy: -274.231 where: short stacking energy: -118.247 Base-Backbone interact. energy: -0.010 local terms energy: -123.325625 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -384.452286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.452286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.452286 (E_RNA) where: Base-Base interactions energy: -273.231 where: short stacking energy: -116.012 Base-Backbone interact. energy: -0.402 local terms energy: -110.820043 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -34.826 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: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -376.787725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.787725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.787725 (E_RNA) where: Base-Base interactions energy: -254.423 where: short stacking energy: -112.690 Base-Backbone interact. energy: -1.900 local terms energy: -120.464761 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -31.671 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: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -371.084918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.084918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.084918 (E_RNA) where: Base-Base interactions energy: -251.825 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.765 local terms energy: -118.494032 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -34.222 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: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -314.655921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.655921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.655921 (E_RNA) where: Base-Base interactions energy: -202.806 where: short stacking energy: -92.369 Base-Backbone interact. energy: -0.031 local terms energy: -111.818798 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -305.246738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.246738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.246738 (E_RNA) where: Base-Base interactions energy: -213.695 where: short stacking energy: -87.044 Base-Backbone interact. energy: -0.570 local terms energy: -90.981112 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -10.576 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: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -271.630053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.630053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.630053 (E_RNA) where: Base-Base interactions energy: -188.439 where: short stacking energy: -81.113 Base-Backbone interact. energy: -0.697 local terms energy: -82.493340 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -136.172760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.172760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.172760 (E_RNA) where: Base-Base interactions energy: -69.246 where: short stacking energy: -35.669 Base-Backbone interact. energy: 1.628 local terms energy: -68.554428 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: 1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -125.612287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.612287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.612287 (E_RNA) where: Base-Base interactions energy: -53.459 where: short stacking energy: -45.427 Base-Backbone interact. energy: -0.279 local terms energy: -71.873909 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -100.091685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.091685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.091685 (E_RNA) where: Base-Base interactions energy: -30.312 where: short stacking energy: -28.400 Base-Backbone interact. energy: -0.709 local terms energy: -69.070724 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -393.252739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.252739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.252739 (E_RNA) where: Base-Base interactions energy: -259.249 where: short stacking energy: -117.585 Base-Backbone interact. energy: -0.049 local terms energy: -133.954989 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -38.804 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: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -382.938665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.938665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.938665 (E_RNA) where: Base-Base interactions energy: -258.476 where: short stacking energy: -118.110 Base-Backbone interact. energy: -0.017 local terms energy: -124.446405 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -381.690955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.690955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.690955 (E_RNA) where: Base-Base interactions energy: -257.080 where: short stacking energy: -110.997 Base-Backbone interact. energy: -0.818 local terms energy: -123.793076 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -370.925255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.925255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.925255 (E_RNA) where: Base-Base interactions energy: -252.933 where: short stacking energy: -112.505 Base-Backbone interact. energy: -0.003 local terms energy: -117.989217 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -333.043773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.043773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.043773 (E_RNA) where: Base-Base interactions energy: -244.329 where: short stacking energy: -94.607 Base-Backbone interact. energy: 2.215 local terms energy: -90.929855 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -319.835475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.835475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.835475 (E_RNA) where: Base-Base interactions energy: -216.073 where: short stacking energy: -88.637 Base-Backbone interact. energy: -0.180 local terms energy: -103.582446 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -31.354 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: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -287.652229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.652229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.652229 (E_RNA) where: Base-Base interactions energy: -186.045 where: short stacking energy: -86.862 Base-Backbone interact. energy: -0.230 local terms energy: -101.376974 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -126.435569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.435569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.435569 (E_RNA) where: Base-Base interactions energy: -50.165 where: short stacking energy: -40.102 Base-Backbone interact. energy: 1.790 local terms energy: -78.060761 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -4.841 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: 134 Temperature: 1.300000 Total energy: -130.991132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.991132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.991132 (E_RNA) where: Base-Base interactions energy: -63.071 where: short stacking energy: -40.768 Base-Backbone interact. energy: -0.550 local terms energy: -67.370112 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -105.263286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.263286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.263286 (E_RNA) where: Base-Base interactions energy: -40.383 where: short stacking energy: -27.071 Base-Backbone interact. energy: -0.184 local terms energy: -64.696436 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: 1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -399.300199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.300199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.300199 (E_RNA) where: Base-Base interactions energy: -269.153 where: short stacking energy: -126.603 Base-Backbone interact. energy: -0.029 local terms energy: -130.118043 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -385.889210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.889210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.889210 (E_RNA) where: Base-Base interactions energy: -263.600 where: short stacking energy: -115.787 Base-Backbone interact. energy: -0.753 local terms energy: -121.536779 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -35.998 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: 135 Temperature: 1.000000 Total energy: -380.079763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.079763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.079763 (E_RNA) where: Base-Base interactions energy: -257.133 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.157 local terms energy: -122.790187 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -361.964672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.964672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.964672 (E_RNA) where: Base-Base interactions energy: -241.842 where: short stacking energy: -111.526 Base-Backbone interact. energy: 0.018 local terms energy: -120.140047 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -325.434501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.434501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.434501 (E_RNA) where: Base-Base interactions energy: -228.009 where: short stacking energy: -97.458 Base-Backbone interact. energy: 0.152 local terms energy: -97.577082 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -307.020527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.020527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.020527 (E_RNA) where: Base-Base interactions energy: -205.162 where: short stacking energy: -90.216 Base-Backbone interact. energy: -1.340 local terms energy: -100.517852 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -239.084430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.084430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.084430 (E_RNA) where: Base-Base interactions energy: -161.930 where: short stacking energy: -61.034 Base-Backbone interact. energy: -0.268 local terms energy: -76.886333 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -133.284349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.284349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.284349 (E_RNA) where: Base-Base interactions energy: -53.863 where: short stacking energy: -36.158 Base-Backbone interact. energy: -1.418 local terms energy: -78.004140 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -109.734275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.734275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.734275 (E_RNA) where: Base-Base interactions energy: -47.015 where: short stacking energy: -34.632 Base-Backbone interact. energy: -0.992 local terms energy: -61.727402 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: 2.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -104.110168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.110168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.110168 (E_RNA) where: Base-Base interactions energy: -34.573 where: short stacking energy: -29.439 Base-Backbone interact. energy: -0.381 local terms energy: -69.156301 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: 1.554 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: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -393.283106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.283106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.283106 (E_RNA) where: Base-Base interactions energy: -270.601 where: short stacking energy: -116.575 Base-Backbone interact. energy: -0.009 local terms energy: -122.673094 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -35.474 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: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -378.100641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.100641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.100641 (E_RNA) where: Base-Base interactions energy: -257.449 where: short stacking energy: -109.705 Base-Backbone interact. energy: -0.599 local terms energy: -120.052665 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -34.715 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: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -367.498021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.498021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.498021 (E_RNA) where: Base-Base interactions energy: -246.647 where: short stacking energy: -106.630 Base-Backbone interact. energy: -1.000 local terms energy: -119.851955 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -35.782 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: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -361.252222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.252222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.252222 (E_RNA) where: Base-Base interactions energy: -238.139 where: short stacking energy: -104.686 Base-Backbone interact. energy: -0.190 local terms energy: -122.923448 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -19.761 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: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -325.696645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.696645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.696645 (E_RNA) where: Base-Base interactions energy: -223.017 where: short stacking energy: -96.249 Base-Backbone interact. energy: 0.292 local terms energy: -102.971516 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -279.347714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.347714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.347714 (E_RNA) where: Base-Base interactions energy: -187.897 where: short stacking energy: -71.829 Base-Backbone interact. energy: -2.116 local terms energy: -89.334256 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -247.590487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.590487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.590487 (E_RNA) where: Base-Base interactions energy: -159.483 where: short stacking energy: -68.571 Base-Backbone interact. energy: -0.108 local terms energy: -87.999822 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -134.560214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.560214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.560214 (E_RNA) where: Base-Base interactions energy: -56.781 where: short stacking energy: -48.656 Base-Backbone interact. energy: -0.108 local terms energy: -77.671795 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -0.018 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: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -116.773106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.773106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.773106 (E_RNA) where: Base-Base interactions energy: -47.570 where: short stacking energy: -35.611 Base-Backbone interact. energy: -1.365 local terms energy: -67.837778 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -115.435296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.435296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.435296 (E_RNA) where: Base-Base interactions energy: -48.310 where: short stacking energy: -32.624 Base-Backbone interact. energy: -0.175 local terms energy: -66.949740 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -1.023 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: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -395.323954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.323954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.323954 (E_RNA) where: Base-Base interactions energy: -261.779 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.163 local terms energy: -133.381563 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -35.890 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: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -384.883097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.883097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.883097 (E_RNA) where: Base-Base interactions energy: -264.956 where: short stacking energy: -116.060 Base-Backbone interact. energy: -0.007 local terms energy: -119.920386 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -385.729007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.729007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.729007 (E_RNA) where: Base-Base interactions energy: -260.286 where: short stacking energy: -120.174 Base-Backbone interact. energy: -0.887 local terms energy: -124.556432 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -17.650 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: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -363.092311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.092311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.092311 (E_RNA) where: Base-Base interactions energy: -246.973 where: short stacking energy: -105.820 Base-Backbone interact. energy: -1.653 local terms energy: -114.465423 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -343.756129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.756129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.756129 (E_RNA) where: Base-Base interactions energy: -239.228 where: short stacking energy: -96.689 Base-Backbone interact. energy: -0.865 local terms energy: -103.663619 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -14.280 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: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -265.473197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.473197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.473197 (E_RNA) where: Base-Base interactions energy: -168.482 where: short stacking energy: -69.140 Base-Backbone interact. energy: -0.832 local terms energy: -96.159844 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -289.835650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.835650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.835650 (E_RNA) where: Base-Base interactions energy: -186.568 where: short stacking energy: -83.096 Base-Backbone interact. energy: -0.289 local terms energy: -102.978560 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -126.994313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.994313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.994313 (E_RNA) where: Base-Base interactions energy: -44.636 where: short stacking energy: -37.463 Base-Backbone interact. energy: -0.347 local terms energy: -82.011590 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -7.518 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: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -141.298872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.298872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.298872 (E_RNA) where: Base-Base interactions energy: -56.623 where: short stacking energy: -49.201 Base-Backbone interact. energy: -0.204 local terms energy: -84.471283 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -10.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -111.963598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.963598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.963598 (E_RNA) where: Base-Base interactions energy: -44.550 where: short stacking energy: -29.192 Base-Backbone interact. energy: -0.407 local terms energy: -67.007081 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: 4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -392.956700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.956700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.956700 (E_RNA) where: Base-Base interactions energy: -270.241 where: short stacking energy: -118.054 Base-Backbone interact. energy: -0.004 local terms energy: -122.711894 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -18.037 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: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -371.162599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.162599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.162599 (E_RNA) where: Base-Base interactions energy: -250.331 where: short stacking energy: -107.445 Base-Backbone interact. energy: -0.048 local terms energy: -120.783955 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -32.048 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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -378.685639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.685639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.685639 (E_RNA) where: Base-Base interactions energy: -253.963 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.006 local terms energy: -124.716691 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -35.055 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -369.551296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.551296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.551296 (E_RNA) where: Base-Base interactions energy: -257.584 where: short stacking energy: -107.847 Base-Backbone interact. energy: -0.005 local terms energy: -111.962403 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -16.500 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: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -331.765737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.765737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.765737 (E_RNA) where: Base-Base interactions energy: -229.371 where: short stacking energy: -89.860 Base-Backbone interact. energy: -0.852 local terms energy: -101.542800 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -279.540683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.540683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.540683 (E_RNA) where: Base-Base interactions energy: -184.146 where: short stacking energy: -80.855 Base-Backbone interact. energy: -0.679 local terms energy: -94.716086 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -19.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -310.494484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.494484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.494484 (E_RNA) where: Base-Base interactions energy: -206.420 where: short stacking energy: -85.302 Base-Backbone interact. energy: -0.636 local terms energy: -103.439255 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -129.226393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.226393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.226393 (E_RNA) where: Base-Base interactions energy: -54.704 where: short stacking energy: -27.103 Base-Backbone interact. energy: -0.257 local terms energy: -74.265956 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: 6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -115.846667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.846667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.846667 (E_RNA) where: Base-Base interactions energy: -40.876 where: short stacking energy: -34.844 Base-Backbone interact. energy: -0.348 local terms energy: -74.622842 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: 0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -106.481113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.481113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.481113 (E_RNA) where: Base-Base interactions energy: -31.355 where: short stacking energy: -26.244 Base-Backbone interact. energy: -0.270 local terms energy: -74.855915 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: 0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -398.689259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.689259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.689259 (E_RNA) where: Base-Base interactions energy: -269.050 where: short stacking energy: -124.021 Base-Backbone interact. energy: -0.046 local terms energy: -129.593132 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -391.785903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.785903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.785903 (E_RNA) where: Base-Base interactions energy: -263.517 where: short stacking energy: -119.622 Base-Backbone interact. energy: -0.591 local terms energy: -127.678252 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -383.224335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.224335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.224335 (E_RNA) where: Base-Base interactions energy: -262.010 where: short stacking energy: -119.043 Base-Backbone interact. energy: -0.878 local terms energy: -120.336713 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -37.505 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: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -366.478284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.478284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.478284 (E_RNA) where: Base-Base interactions energy: -248.349 where: short stacking energy: -106.618 Base-Backbone interact. energy: -0.063 local terms energy: -118.066988 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -327.163774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.163774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.163774 (E_RNA) where: Base-Base interactions energy: -223.551 where: short stacking energy: -93.671 Base-Backbone interact. energy: -0.820 local terms energy: -102.792909 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -303.095480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.095480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.095480 (E_RNA) where: Base-Base interactions energy: -201.345 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.162 local terms energy: -101.588200 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -274.089036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.089036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.089036 (E_RNA) where: Base-Base interactions energy: -175.018 where: short stacking energy: -70.357 Base-Backbone interact. energy: -0.408 local terms energy: -98.663242 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -128.067013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.067013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.067013 (E_RNA) where: Base-Base interactions energy: -55.417 where: short stacking energy: -45.081 Base-Backbone interact. energy: 0.358 local terms energy: -73.007139 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -5.133 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: 139 Temperature: 1.300000 Total energy: -111.731822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.731822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.731822 (E_RNA) where: Base-Base interactions energy: -39.684 where: short stacking energy: -18.734 Base-Backbone interact. energy: 0.262 local terms energy: -72.309752 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: 3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -111.481726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.481726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.481726 (E_RNA) where: Base-Base interactions energy: -39.662 where: short stacking energy: -39.662 Base-Backbone interact. energy: -0.330 local terms energy: -71.490508 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -390.610292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.610292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.610292 (E_RNA) where: Base-Base interactions energy: -262.329 where: short stacking energy: -121.397 Base-Backbone interact. energy: -0.001 local terms energy: -128.280894 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -391.089001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.089001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.089001 (E_RNA) where: Base-Base interactions energy: -262.377 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.620 local terms energy: -128.092830 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -379.034436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.034436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.034436 (E_RNA) where: Base-Base interactions energy: -251.299 where: short stacking energy: -111.979 Base-Backbone interact. energy: -0.006 local terms energy: -127.729292 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -34.158 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: 140 Temperature: 1.050000 Total energy: -376.213779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.213779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.213779 (E_RNA) where: Base-Base interactions energy: -258.527 where: short stacking energy: -112.563 Base-Backbone interact. energy: -0.524 local terms energy: -117.162649 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -300.171659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.171659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.171659 (E_RNA) where: Base-Base interactions energy: -189.559 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.273 local terms energy: -110.339875 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -315.059193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.059193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.059193 (E_RNA) where: Base-Base interactions energy: -210.213 where: short stacking energy: -84.562 Base-Backbone interact. energy: -0.042 local terms energy: -104.803625 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -122.626432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.626432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.626432 (E_RNA) where: Base-Base interactions energy: -55.660 where: short stacking energy: -41.658 Base-Backbone interact. energy: -0.391 local terms energy: -66.575092 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -208.048237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.048237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.048237 (E_RNA) where: Base-Base interactions energy: -120.408 where: short stacking energy: -50.343 Base-Backbone interact. energy: -0.319 local terms energy: -87.321020 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -7.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -130.264155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.264155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.264155 (E_RNA) where: Base-Base interactions energy: -44.455 where: short stacking energy: -39.094 Base-Backbone interact. energy: -0.291 local terms energy: -85.518313 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -9.453 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -110.516996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.516996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.516996 (E_RNA) where: Base-Base interactions energy: -52.712 where: short stacking energy: -33.141 Base-Backbone interact. energy: 1.319 local terms energy: -59.123807 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: 2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -383.818686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.818686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.818686 (E_RNA) where: Base-Base interactions energy: -263.568 where: short stacking energy: -113.607 Base-Backbone interact. energy: 0.363 local terms energy: -120.613741 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -388.181714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.181714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.181714 (E_RNA) where: Base-Base interactions energy: -263.527 where: short stacking energy: -120.934 Base-Backbone interact. energy: -0.002 local terms energy: -124.652684 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.381 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: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -377.049148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.049148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.049148 (E_RNA) where: Base-Base interactions energy: -256.135 where: short stacking energy: -111.359 Base-Backbone interact. energy: -0.974 local terms energy: -119.940266 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -372.589230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.589230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.589230 (E_RNA) where: Base-Base interactions energy: -247.449 where: short stacking energy: -114.409 Base-Backbone interact. energy: -1.463 local terms energy: -123.676586 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -308.556406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.556406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.556406 (E_RNA) where: Base-Base interactions energy: -210.864 where: short stacking energy: -98.266 Base-Backbone interact. energy: -0.600 local terms energy: -97.092506 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -321.792235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.792235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.792235 (E_RNA) where: Base-Base interactions energy: -223.709 where: short stacking energy: -94.768 Base-Backbone interact. energy: -0.294 local terms energy: -97.788895 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -26.174 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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -130.945816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.945816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.945816 (E_RNA) where: Base-Base interactions energy: -55.802 where: short stacking energy: -39.857 Base-Backbone interact. energy: -0.536 local terms energy: -74.607842 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -257.143258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.143258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.143258 (E_RNA) where: Base-Base interactions energy: -160.931 where: short stacking energy: -75.687 Base-Backbone interact. energy: -0.832 local terms energy: -95.380337 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -20.277 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: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -126.454727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.454727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.454727 (E_RNA) where: Base-Base interactions energy: -51.687 where: short stacking energy: -43.374 Base-Backbone interact. energy: -0.115 local terms energy: -74.652514 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -109.149554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.149554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.149554 (E_RNA) where: Base-Base interactions energy: -53.145 where: short stacking energy: -47.068 Base-Backbone interact. energy: 0.330 local terms energy: -56.334510 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -2.999 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -389.987459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.987459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.987459 (E_RNA) where: Base-Base interactions energy: -259.331 where: short stacking energy: -112.327 Base-Backbone interact. energy: -0.003 local terms energy: -130.653243 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -37.053 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -391.885429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.885429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.885429 (E_RNA) where: Base-Base interactions energy: -256.879 where: short stacking energy: -117.487 Base-Backbone interact. energy: -0.747 local terms energy: -134.259102 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -384.439044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.439044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.439044 (E_RNA) where: Base-Base interactions energy: -269.611 where: short stacking energy: -121.244 Base-Backbone interact. energy: -0.166 local terms energy: -114.662663 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -370.696183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.696183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.696183 (E_RNA) where: Base-Base interactions energy: -254.709 where: short stacking energy: -110.791 Base-Backbone interact. energy: -0.271 local terms energy: -115.717018 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -33.688 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: 142 Temperature: 1.100000 Total energy: -314.362812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.362812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.362812 (E_RNA) where: Base-Base interactions energy: -213.398 where: short stacking energy: -89.136 Base-Backbone interact. energy: 0.580 local terms energy: -101.544671 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -297.303236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.303236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.303236 (E_RNA) where: Base-Base interactions energy: -199.208 where: short stacking energy: -90.608 Base-Backbone interact. energy: -0.259 local terms energy: -97.836642 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -261.485675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.485675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.485675 (E_RNA) where: Base-Base interactions energy: -169.035 where: short stacking energy: -70.105 Base-Backbone interact. energy: -0.196 local terms energy: -92.254769 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -119.390895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.390895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.390895 (E_RNA) where: Base-Base interactions energy: -49.212 where: short stacking energy: -45.829 Base-Backbone interact. energy: -0.021 local terms energy: -70.157269 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -107.744231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.744231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.744231 (E_RNA) where: Base-Base interactions energy: -43.342 where: short stacking energy: -43.329 Base-Backbone interact. energy: -0.314 local terms energy: -64.088175 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -109.264623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.264623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.264623 (E_RNA) where: Base-Base interactions energy: -37.191 where: short stacking energy: -26.967 Base-Backbone interact. energy: -0.189 local terms energy: -71.885394 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -387.191120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.191120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.191120 (E_RNA) where: Base-Base interactions energy: -269.228 where: short stacking energy: -125.064 Base-Backbone interact. energy: 0.027 local terms energy: -117.990531 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -392.064957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.064957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.064957 (E_RNA) where: Base-Base interactions energy: -266.990 where: short stacking energy: -120.455 Base-Backbone interact. energy: -0.028 local terms energy: -125.046693 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -38.981 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: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -370.527984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.527984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.527984 (E_RNA) where: Base-Base interactions energy: -257.166 where: short stacking energy: -117.890 Base-Backbone interact. energy: 0.224 local terms energy: -113.585577 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -13.971 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -361.595250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.595250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.595250 (E_RNA) where: Base-Base interactions energy: -251.385 where: short stacking energy: -115.285 Base-Backbone interact. energy: -0.014 local terms energy: -110.196360 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -332.001703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.001703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.001703 (E_RNA) where: Base-Base interactions energy: -225.869 where: short stacking energy: -90.654 Base-Backbone interact. energy: -0.224 local terms energy: -105.909062 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -298.858837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.858837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.858837 (E_RNA) where: Base-Base interactions energy: -213.515 where: short stacking energy: -87.476 Base-Backbone interact. energy: -0.333 local terms energy: -85.011353 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -262.150729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.150729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.150729 (E_RNA) where: Base-Base interactions energy: -163.308 where: short stacking energy: -68.142 Base-Backbone interact. energy: -0.024 local terms energy: -98.818837 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -120.869953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.869953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.869953 (E_RNA) where: Base-Base interactions energy: -44.386 where: short stacking energy: -44.146 Base-Backbone interact. energy: 0.561 local terms energy: -77.045245 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -6.668 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: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -124.606675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.606675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.606675 (E_RNA) where: Base-Base interactions energy: -42.159 where: short stacking energy: -37.734 Base-Backbone interact. energy: -0.169 local terms energy: -82.278915 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -113.182567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.182567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.182567 (E_RNA) where: Base-Base interactions energy: -34.309 where: short stacking energy: -33.299 Base-Backbone interact. energy: -0.127 local terms energy: -78.746935 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -3.186 tors. eta vs tors. theta energy: -6.615 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: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -395.746601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.746601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.746601 (E_RNA) where: Base-Base interactions energy: -273.569 where: short stacking energy: -126.956 Base-Backbone interact. energy: -0.123 local terms energy: -122.055241 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -36.575 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -392.657413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.657413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.657413 (E_RNA) where: Base-Base interactions energy: -264.565 where: short stacking energy: -118.692 Base-Backbone interact. energy: -0.001 local terms energy: -128.091125 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -378.411932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.411932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.411932 (E_RNA) where: Base-Base interactions energy: -262.966 where: short stacking energy: -111.568 Base-Backbone interact. energy: -0.258 local terms energy: -115.188360 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -367.057397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.057397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.057397 (E_RNA) where: Base-Base interactions energy: -247.957 where: short stacking energy: -112.580 Base-Backbone interact. energy: -0.607 local terms energy: -118.494274 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -34.384 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: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -274.944132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.944132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.944132 (E_RNA) where: Base-Base interactions energy: -186.451 where: short stacking energy: -77.004 Base-Backbone interact. energy: 0.283 local terms energy: -88.775965 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -11.277 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: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -324.483370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.483370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.483370 (E_RNA) where: Base-Base interactions energy: -222.551 where: short stacking energy: -93.035 Base-Backbone interact. energy: -0.415 local terms energy: -101.517684 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -14.085 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: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -254.193144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.193144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.193144 (E_RNA) where: Base-Base interactions energy: -156.284 where: short stacking energy: -88.317 Base-Backbone interact. energy: 1.120 local terms energy: -99.029289 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -22.610 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: 144 Temperature: 1.250000 Total energy: -117.547284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.547284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.547284 (E_RNA) where: Base-Base interactions energy: -40.730 where: short stacking energy: -34.174 Base-Backbone interact. energy: -0.272 local terms energy: -76.544709 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -2.810 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: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -111.688769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.688769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.688769 (E_RNA) where: Base-Base interactions energy: -41.597 where: short stacking energy: -41.597 Base-Backbone interact. energy: -0.389 local terms energy: -69.701915 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -3.106 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: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -115.882218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.882218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.882218 (E_RNA) where: Base-Base interactions energy: -47.719 where: short stacking energy: -39.724 Base-Backbone interact. energy: 1.722 local terms energy: -69.885356 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: 2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -388.710640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.710640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.710640 (E_RNA) where: Base-Base interactions energy: -265.108 where: short stacking energy: -117.454 Base-Backbone interact. energy: -1.020 local terms energy: -122.582293 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -33.770 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: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -388.096595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.096595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.096595 (E_RNA) where: Base-Base interactions energy: -272.137 where: short stacking energy: -121.614 Base-Backbone interact. energy: -0.123 local terms energy: -115.836983 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -19.849 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: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -366.567262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.567262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.567262 (E_RNA) where: Base-Base interactions energy: -263.288 where: short stacking energy: -108.964 Base-Backbone interact. energy: -0.132 local terms energy: -103.148089 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -31.617 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: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -357.492141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.492141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.492141 (E_RNA) where: Base-Base interactions energy: -238.750 where: short stacking energy: -115.592 Base-Backbone interact. energy: 0.519 local terms energy: -119.260862 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -35.235 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: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -280.679172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.679172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.679172 (E_RNA) where: Base-Base interactions energy: -185.844 where: short stacking energy: -83.705 Base-Backbone interact. energy: -0.752 local terms energy: -94.083511 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -6.437 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: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -328.980162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.980162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.980162 (E_RNA) where: Base-Base interactions energy: -214.932 where: short stacking energy: -94.244 Base-Backbone interact. energy: -1.145 local terms energy: -112.903159 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -311.486510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.486510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.486510 (E_RNA) where: Base-Base interactions energy: -201.261 where: short stacking energy: -90.897 Base-Backbone interact. energy: -0.060 local terms energy: -110.165374 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -131.819125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.819125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.819125 (E_RNA) where: Base-Base interactions energy: -56.274 where: short stacking energy: -56.274 Base-Backbone interact. energy: -0.293 local terms energy: -75.251856 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -124.619306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.619306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.619306 (E_RNA) where: Base-Base interactions energy: -48.497 where: short stacking energy: -32.916 Base-Backbone interact. energy: -0.343 local terms energy: -75.779105 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -116.982291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.982291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.982291 (E_RNA) where: Base-Base interactions energy: -42.319 where: short stacking energy: -42.319 Base-Backbone interact. energy: 0.080 local terms energy: -74.743310 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -10.268 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: 146 Temperature: 0.900000 Total energy: -390.370854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.370854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.370854 (E_RNA) where: Base-Base interactions energy: -260.608 where: short stacking energy: -115.444 Base-Backbone interact. energy: -0.153 local terms energy: -129.609806 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -388.656919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.656919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.656919 (E_RNA) where: Base-Base interactions energy: -267.947 where: short stacking energy: -116.576 Base-Backbone interact. energy: -0.355 local terms energy: -120.354810 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -34.547 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: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -374.322944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.322944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.322944 (E_RNA) where: Base-Base interactions energy: -255.159 where: short stacking energy: -116.538 Base-Backbone interact. energy: -0.246 local terms energy: -118.918436 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -371.089114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.089114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.089114 (E_RNA) where: Base-Base interactions energy: -252.478 where: short stacking energy: -118.948 Base-Backbone interact. energy: -0.018 local terms energy: -118.592968 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -335.211741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.211741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.211741 (E_RNA) where: Base-Base interactions energy: -232.707 where: short stacking energy: -91.154 Base-Backbone interact. energy: -0.207 local terms energy: -102.298091 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -293.807040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.807040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.807040 (E_RNA) where: Base-Base interactions energy: -196.522 where: short stacking energy: -88.482 Base-Backbone interact. energy: -1.678 local terms energy: -95.607286 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -313.408836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.408836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.408836 (E_RNA) where: Base-Base interactions energy: -223.697 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.860 local terms energy: -88.851033 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -122.984461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.984461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.984461 (E_RNA) where: Base-Base interactions energy: -47.537 where: short stacking energy: -46.979 Base-Backbone interact. energy: 0.036 local terms energy: -75.483443 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -111.928933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.928933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.928933 (E_RNA) where: Base-Base interactions energy: -43.059 where: short stacking energy: -43.559 Base-Backbone interact. energy: 1.173 local terms energy: -70.042983 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -3.798 tors. eta vs tors. theta energy: -2.359 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: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -114.355110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.355110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.355110 (E_RNA) where: Base-Base interactions energy: -43.937 where: short stacking energy: -40.289 Base-Backbone interact. energy: -0.389 local terms energy: -70.029141 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -3.013 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: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -396.231337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.231337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.231337 (E_RNA) where: Base-Base interactions energy: -269.069 where: short stacking energy: -120.174 Base-Backbone interact. energy: -0.551 local terms energy: -126.611130 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -380.905817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.905817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.905817 (E_RNA) where: Base-Base interactions energy: -258.537 where: short stacking energy: -114.978 Base-Backbone interact. energy: 1.966 local terms energy: -124.334125 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -378.206664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.206664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.206664 (E_RNA) where: Base-Base interactions energy: -251.728 where: short stacking energy: -121.034 Base-Backbone interact. energy: -0.005 local terms energy: -126.473636 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -361.361211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.361211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.361211 (E_RNA) where: Base-Base interactions energy: -253.671 where: short stacking energy: -109.159 Base-Backbone interact. energy: -0.025 local terms energy: -107.664329 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -328.543912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.543912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.543912 (E_RNA) where: Base-Base interactions energy: -209.325 where: short stacking energy: -93.096 Base-Backbone interact. energy: -1.371 local terms energy: -117.847879 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -31.531 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -311.263461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.263461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.263461 (E_RNA) where: Base-Base interactions energy: -200.958 where: short stacking energy: -81.968 Base-Backbone interact. energy: -0.177 local terms energy: -110.128767 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -279.566143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.566143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.566143 (E_RNA) where: Base-Base interactions energy: -188.339 where: short stacking energy: -80.459 Base-Backbone interact. energy: -0.238 local terms energy: -90.988898 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -15.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -113.520252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.520252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.520252 (E_RNA) where: Base-Base interactions energy: -51.503 where: short stacking energy: -43.501 Base-Backbone interact. energy: 0.619 local terms energy: -62.635815 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -8.453 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: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -119.826130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.826130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.826130 (E_RNA) where: Base-Base interactions energy: -55.121 where: short stacking energy: -43.595 Base-Backbone interact. energy: -1.852 local terms energy: -62.853198 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -4.000 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -110.847153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.847153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.847153 (E_RNA) where: Base-Base interactions energy: -38.142 where: short stacking energy: -33.321 Base-Backbone interact. energy: -1.310 local terms energy: -71.395053 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: 2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -390.534559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.534559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.534559 (E_RNA) where: Base-Base interactions energy: -262.989 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.217 local terms energy: -127.329005 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -389.817521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.817521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.817521 (E_RNA) where: Base-Base interactions energy: -261.630 where: short stacking energy: -121.161 Base-Backbone interact. energy: -0.018 local terms energy: -128.170466 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -36.169 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: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -381.027413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.027413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.027413 (E_RNA) where: Base-Base interactions energy: -258.030 where: short stacking energy: -120.075 Base-Backbone interact. energy: -0.035 local terms energy: -122.962527 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -368.448679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.448679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.448679 (E_RNA) where: Base-Base interactions energy: -250.384 where: short stacking energy: -117.299 Base-Backbone interact. energy: -0.420 local terms energy: -117.644615 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -331.348333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.348333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.348333 (E_RNA) where: Base-Base interactions energy: -221.005 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.578 local terms energy: -109.764553 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -326.715918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.715918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.715918 (E_RNA) where: Base-Base interactions energy: -222.261 where: short stacking energy: -98.430 Base-Backbone interact. energy: -0.005 local terms energy: -104.449573 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -284.081860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.081860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.081860 (E_RNA) where: Base-Base interactions energy: -187.430 where: short stacking energy: -80.116 Base-Backbone interact. energy: -0.031 local terms energy: -96.620989 where: bonds (distance) C4'-P energy: -10.329 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -22.322 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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -129.796261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.796261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.796261 (E_RNA) where: Base-Base interactions energy: -64.438 where: short stacking energy: -53.022 Base-Backbone interact. energy: -1.596 local terms energy: -63.761495 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -120.080376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.080376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.080376 (E_RNA) where: Base-Base interactions energy: -49.775 where: short stacking energy: -41.540 Base-Backbone interact. energy: 0.555 local terms energy: -70.860491 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -114.443902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.443902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.443902 (E_RNA) where: Base-Base interactions energy: -47.519 where: short stacking energy: -28.603 Base-Backbone interact. energy: -0.279 local terms energy: -66.645842 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: 3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -382.231155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.231155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.231155 (E_RNA) where: Base-Base interactions energy: -262.367 where: short stacking energy: -118.880 Base-Backbone interact. energy: -0.086 local terms energy: -119.778833 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -394.462058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.462058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.462058 (E_RNA) where: Base-Base interactions energy: -264.099 where: short stacking energy: -120.964 Base-Backbone interact. energy: -0.020 local terms energy: -130.343148 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -384.922611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.922611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.922611 (E_RNA) where: Base-Base interactions energy: -260.296 where: short stacking energy: -122.483 Base-Backbone interact. energy: -0.275 local terms energy: -124.352007 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -373.381206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.381206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.381206 (E_RNA) where: Base-Base interactions energy: -249.288 where: short stacking energy: -112.312 Base-Backbone interact. energy: 0.549 local terms energy: -124.641281 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -34.298 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: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -332.002937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.002937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.002937 (E_RNA) where: Base-Base interactions energy: -219.007 where: short stacking energy: -95.667 Base-Backbone interact. energy: -0.054 local terms energy: -112.942666 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -17.991 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: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -338.867996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.867996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.867996 (E_RNA) where: Base-Base interactions energy: -226.754 where: short stacking energy: -103.764 Base-Backbone interact. energy: -0.443 local terms energy: -111.671579 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -269.380926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.380926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.380926 (E_RNA) where: Base-Base interactions energy: -169.312 where: short stacking energy: -77.792 Base-Backbone interact. energy: -0.363 local terms energy: -99.705559 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -119.641906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.641906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.641906 (E_RNA) where: Base-Base interactions energy: -44.774 where: short stacking energy: -34.450 Base-Backbone interact. energy: -0.158 local terms energy: -74.709659 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -7.426 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: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -125.061371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.061371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.061371 (E_RNA) where: Base-Base interactions energy: -46.391 where: short stacking energy: -40.744 Base-Backbone interact. energy: -0.185 local terms energy: -78.485438 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -107.434871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.434871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.434871 (E_RNA) where: Base-Base interactions energy: -41.767 where: short stacking energy: -37.013 Base-Backbone interact. energy: -0.185 local terms energy: -65.482121 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -381.889628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.889628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.889628 (E_RNA) where: Base-Base interactions energy: -260.799 where: short stacking energy: -114.422 Base-Backbone interact. energy: -0.008 local terms energy: -121.082637 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -381.159229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.159229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.159229 (E_RNA) where: Base-Base interactions energy: -252.174 where: short stacking energy: -112.218 Base-Backbone interact. energy: -0.315 local terms energy: -128.669989 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -369.713583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.713583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.713583 (E_RNA) where: Base-Base interactions energy: -245.935 where: short stacking energy: -116.522 Base-Backbone interact. energy: -0.136 local terms energy: -123.642531 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -17.826 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: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -372.632329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.632329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.632329 (E_RNA) where: Base-Base interactions energy: -260.901 where: short stacking energy: -112.742 Base-Backbone interact. energy: -0.903 local terms energy: -110.827617 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -326.569714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.569714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.569714 (E_RNA) where: Base-Base interactions energy: -221.196 where: short stacking energy: -93.899 Base-Backbone interact. energy: -0.131 local terms energy: -105.242501 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -321.035136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.035136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.035136 (E_RNA) where: Base-Base interactions energy: -217.808 where: short stacking energy: -89.256 Base-Backbone interact. energy: -0.468 local terms energy: -102.758908 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -273.510525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.510525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.510525 (E_RNA) where: Base-Base interactions energy: -176.706 where: short stacking energy: -80.167 Base-Backbone interact. energy: -0.146 local terms energy: -96.658291 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -143.441878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.441878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.441878 (E_RNA) where: Base-Base interactions energy: -74.066 where: short stacking energy: -43.379 Base-Backbone interact. energy: -0.326 local terms energy: -69.050152 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -4.886 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: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -124.823674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.823674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.823674 (E_RNA) where: Base-Base interactions energy: -49.905 where: short stacking energy: -31.703 Base-Backbone interact. energy: -0.859 local terms energy: -74.060052 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -13.486 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: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -100.675839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.675839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.675839 (E_RNA) where: Base-Base interactions energy: -42.773 where: short stacking energy: -38.555 Base-Backbone interact. energy: -0.443 local terms energy: -57.459165 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -7.955 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: 0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -389.999385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.999385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.999385 (E_RNA) where: Base-Base interactions energy: -256.067 where: short stacking energy: -118.364 Base-Backbone interact. energy: -0.318 local terms energy: -133.614872 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -394.367983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.367983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.367983 (E_RNA) where: Base-Base interactions energy: -271.301 where: short stacking energy: -119.730 Base-Backbone interact. energy: -0.485 local terms energy: -122.582251 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -364.119081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.119081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.119081 (E_RNA) where: Base-Base interactions energy: -246.147 where: short stacking energy: -108.113 Base-Backbone interact. energy: -0.702 local terms energy: -117.270015 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -13.748 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: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -364.630135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.630135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.630135 (E_RNA) where: Base-Base interactions energy: -240.040 where: short stacking energy: -102.983 Base-Backbone interact. energy: -0.003 local terms energy: -124.586965 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -31.149 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: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -340.887235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.887235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.887235 (E_RNA) where: Base-Base interactions energy: -234.972 where: short stacking energy: -101.127 Base-Backbone interact. energy: -0.012 local terms energy: -105.903203 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -324.318557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.318557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.318557 (E_RNA) where: Base-Base interactions energy: -220.753 where: short stacking energy: -87.029 Base-Backbone interact. energy: -0.559 local terms energy: -103.006733 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -29.862 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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -318.479379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.479379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.479379 (E_RNA) where: Base-Base interactions energy: -206.796 where: short stacking energy: -83.833 Base-Backbone interact. energy: -0.677 local terms energy: -111.006593 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -146.219912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.219912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.219912 (E_RNA) where: Base-Base interactions energy: -68.525 where: short stacking energy: -46.250 Base-Backbone interact. energy: -0.212 local terms energy: -77.482931 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -10.309 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: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -141.530935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.530935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.530935 (E_RNA) where: Base-Base interactions energy: -70.914 where: short stacking energy: -37.115 Base-Backbone interact. energy: -0.380 local terms energy: -70.237596 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -12.687 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: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -121.816991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.816991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.816991 (E_RNA) where: Base-Base interactions energy: -49.864 where: short stacking energy: -40.691 Base-Backbone interact. energy: -1.764 local terms energy: -70.188733 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -393.158304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.158304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.158304 (E_RNA) where: Base-Base interactions energy: -264.351 where: short stacking energy: -121.681 Base-Backbone interact. energy: -0.345 local terms energy: -128.461892 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -387.837394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.837394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.837394 (E_RNA) where: Base-Base interactions energy: -262.586 where: short stacking energy: -114.848 Base-Backbone interact. energy: -0.001 local terms energy: -125.250478 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -383.287703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.287703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.287703 (E_RNA) where: Base-Base interactions energy: -267.670 where: short stacking energy: -118.369 Base-Backbone interact. energy: 1.027 local terms energy: -116.644673 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -37.992 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: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -372.327894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.327894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.327894 (E_RNA) where: Base-Base interactions energy: -257.420 where: short stacking energy: -113.133 Base-Backbone interact. energy: -0.545 local terms energy: -114.362592 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -35.908 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: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -327.618744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.618744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.618744 (E_RNA) where: Base-Base interactions energy: -223.924 where: short stacking energy: -86.400 Base-Backbone interact. energy: -0.176 local terms energy: -103.519562 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -24.347 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -325.873039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.873039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.873039 (E_RNA) where: Base-Base interactions energy: -212.495 where: short stacking energy: -86.164 Base-Backbone interact. energy: -0.046 local terms energy: -113.332633 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -321.658361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.658361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.658361 (E_RNA) where: Base-Base interactions energy: -217.077 where: short stacking energy: -96.339 Base-Backbone interact. energy: -0.755 local terms energy: -103.826202 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -125.549337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.549337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.549337 (E_RNA) where: Base-Base interactions energy: -34.683 where: short stacking energy: -34.683 Base-Backbone interact. energy: -0.149 local terms energy: -90.716900 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -4.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -114.713596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.713596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.713596 (E_RNA) where: Base-Base interactions energy: -51.235 where: short stacking energy: -32.964 Base-Backbone interact. energy: -0.666 local terms energy: -62.812899 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: 1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -113.199903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.199903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.199903 (E_RNA) where: Base-Base interactions energy: -47.947 where: short stacking energy: -47.947 Base-Backbone interact. energy: 0.485 local terms energy: -65.737227 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -4.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -386.594410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.594410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.594410 (E_RNA) where: Base-Base interactions energy: -260.062 where: short stacking energy: -116.605 Base-Backbone interact. energy: -0.098 local terms energy: -126.434680 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -384.913355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.913355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.913355 (E_RNA) where: Base-Base interactions energy: -255.646 where: short stacking energy: -111.607 Base-Backbone interact. energy: -0.100 local terms energy: -129.166972 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -37.455 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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -366.366141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.366141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.366141 (E_RNA) where: Base-Base interactions energy: -249.627 where: short stacking energy: -113.862 Base-Backbone interact. energy: -0.100 local terms energy: -116.639918 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -370.412814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.412814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.412814 (E_RNA) where: Base-Base interactions energy: -249.571 where: short stacking energy: -115.589 Base-Backbone interact. energy: -0.004 local terms energy: -120.837385 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -301.273866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.273866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.273866 (E_RNA) where: Base-Base interactions energy: -202.566 where: short stacking energy: -95.203 Base-Backbone interact. energy: -0.099 local terms energy: -98.609193 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -302.479313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.479313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.479313 (E_RNA) where: Base-Base interactions energy: -197.372 where: short stacking energy: -83.083 Base-Backbone interact. energy: -0.143 local terms energy: -104.964096 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -319.965537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.965537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.965537 (E_RNA) where: Base-Base interactions energy: -211.956 where: short stacking energy: -95.311 Base-Backbone interact. energy: -1.086 local terms energy: -106.924104 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -25.338 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: 153 Temperature: 1.250000 Total energy: -123.844225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.844225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.844225 (E_RNA) where: Base-Base interactions energy: -51.400 where: short stacking energy: -25.675 Base-Backbone interact. energy: -0.172 local terms energy: -72.272250 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: 0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -111.100673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.100673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.100673 (E_RNA) where: Base-Base interactions energy: -41.371 where: short stacking energy: -40.436 Base-Backbone interact. energy: 0.425 local terms energy: -70.154607 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -14.110 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: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -109.331202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.331202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.331202 (E_RNA) where: Base-Base interactions energy: -44.830 where: short stacking energy: -40.703 Base-Backbone interact. energy: -0.748 local terms energy: -63.753528 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: 1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -383.980705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.980705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.980705 (E_RNA) where: Base-Base interactions energy: -265.415 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.004 local terms energy: -118.561250 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -387.553000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.553000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.553000 (E_RNA) where: Base-Base interactions energy: -257.805 where: short stacking energy: -117.895 Base-Backbone interact. energy: -1.178 local terms energy: -128.569935 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -381.075389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.075389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.075389 (E_RNA) where: Base-Base interactions energy: -263.424 where: short stacking energy: -119.130 Base-Backbone interact. energy: -0.004 local terms energy: -117.647474 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -35.300 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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -368.026999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.026999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.026999 (E_RNA) where: Base-Base interactions energy: -248.312 where: short stacking energy: -106.136 Base-Backbone interact. energy: -0.050 local terms energy: -119.664781 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -310.774455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.774455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.774455 (E_RNA) where: Base-Base interactions energy: -204.395 where: short stacking energy: -92.549 Base-Backbone interact. energy: -0.644 local terms energy: -105.736135 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -332.782824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.782824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.782824 (E_RNA) where: Base-Base interactions energy: -230.670 where: short stacking energy: -97.264 Base-Backbone interact. energy: -0.359 local terms energy: -101.753624 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -319.195097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.195097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.195097 (E_RNA) where: Base-Base interactions energy: -215.019 where: short stacking energy: -91.404 Base-Backbone interact. energy: -0.451 local terms energy: -103.724894 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -12.580 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -126.075607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.075607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.075607 (E_RNA) where: Base-Base interactions energy: -53.023 where: short stacking energy: -48.935 Base-Backbone interact. energy: -0.078 local terms energy: -72.974303 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -115.874616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.874616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.874616 (E_RNA) where: Base-Base interactions energy: -49.006 where: short stacking energy: -38.857 Base-Backbone interact. energy: -0.839 local terms energy: -66.029670 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -3.992 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -114.186272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.186272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.186272 (E_RNA) where: Base-Base interactions energy: -37.443 where: short stacking energy: -36.860 Base-Backbone interact. energy: -0.321 local terms energy: -76.422141 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -378.693450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.693450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.693450 (E_RNA) where: Base-Base interactions energy: -261.925 where: short stacking energy: -100.719 Base-Backbone interact. energy: -0.003 local terms energy: -116.765449 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -36.923 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -387.749518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.749518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.749518 (E_RNA) where: Base-Base interactions energy: -258.685 where: short stacking energy: -118.376 Base-Backbone interact. energy: -0.050 local terms energy: -129.015048 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -374.856822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.856822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.856822 (E_RNA) where: Base-Base interactions energy: -257.644 where: short stacking energy: -111.150 Base-Backbone interact. energy: -0.641 local terms energy: -116.570958 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -14.334 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: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -371.002565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.002565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.002565 (E_RNA) where: Base-Base interactions energy: -255.976 where: short stacking energy: -113.609 Base-Backbone interact. energy: -0.234 local terms energy: -114.792051 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -17.777 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: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -318.769522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.769522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.769522 (E_RNA) where: Base-Base interactions energy: -215.892 where: short stacking energy: -96.717 Base-Backbone interact. energy: -2.238 local terms energy: -100.639998 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -23.265 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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -315.542661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.542661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.542661 (E_RNA) where: Base-Base interactions energy: -223.113 where: short stacking energy: -77.340 Base-Backbone interact. energy: 0.948 local terms energy: -93.377995 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -313.591319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.591319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.591319 (E_RNA) where: Base-Base interactions energy: -205.974 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.615 local terms energy: -107.002273 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -121.474264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.474264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.474264 (E_RNA) where: Base-Base interactions energy: -45.281 where: short stacking energy: -42.722 Base-Backbone interact. energy: -0.075 local terms energy: -76.118234 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -8.005 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: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -120.361537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.361537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.361537 (E_RNA) where: Base-Base interactions energy: -59.851 where: short stacking energy: -30.471 Base-Backbone interact. energy: -0.313 local terms energy: -60.197063 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: 4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -110.680189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.680189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.680189 (E_RNA) where: Base-Base interactions energy: -36.633 where: short stacking energy: -26.517 Base-Backbone interact. energy: 0.236 local terms energy: -74.283126 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: 0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -392.305420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.305420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.305420 (E_RNA) where: Base-Base interactions energy: -269.446 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.392 local terms energy: -122.467192 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -20.560 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: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -382.556104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.556104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.556104 (E_RNA) where: Base-Base interactions energy: -260.467 where: short stacking energy: -118.807 Base-Backbone interact. energy: -0.005 local terms energy: -122.084096 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -36.078 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -373.711668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.711668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.711668 (E_RNA) where: Base-Base interactions energy: -249.843 where: short stacking energy: -109.832 Base-Backbone interact. energy: -0.014 local terms energy: -123.854770 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -371.197042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.197042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.197042 (E_RNA) where: Base-Base interactions energy: -254.711 where: short stacking energy: -108.719 Base-Backbone interact. energy: -0.190 local terms energy: -116.296459 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -34.835 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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -316.348621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.348621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.348621 (E_RNA) where: Base-Base interactions energy: -208.934 where: short stacking energy: -87.359 Base-Backbone interact. energy: -0.664 local terms energy: -106.750043 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -310.286854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.286854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.286854 (E_RNA) where: Base-Base interactions energy: -204.172 where: short stacking energy: -89.484 Base-Backbone interact. energy: -0.260 local terms energy: -105.855585 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -14.379 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -312.742198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.742198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.742198 (E_RNA) where: Base-Base interactions energy: -217.987 where: short stacking energy: -97.920 Base-Backbone interact. energy: -0.808 local terms energy: -93.947352 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -113.798995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.798995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.798995 (E_RNA) where: Base-Base interactions energy: -39.090 where: short stacking energy: -37.635 Base-Backbone interact. energy: -0.191 local terms energy: -74.518096 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -114.981606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.981606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.981606 (E_RNA) where: Base-Base interactions energy: -43.023 where: short stacking energy: -25.233 Base-Backbone interact. energy: -0.599 local terms energy: -71.359710 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -103.048710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.048710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.048710 (E_RNA) where: Base-Base interactions energy: -36.566 where: short stacking energy: -34.118 Base-Backbone interact. energy: 1.667 local terms energy: -68.148965 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -399.466389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.466389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.466389 (E_RNA) where: Base-Base interactions energy: -270.837 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.025 local terms energy: -128.604118 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -392.599534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.599534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.599534 (E_RNA) where: Base-Base interactions energy: -271.523 where: short stacking energy: -127.878 Base-Backbone interact. energy: -0.745 local terms energy: -120.331770 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -16.489 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: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -382.214913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.214913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.214913 (E_RNA) where: Base-Base interactions energy: -256.668 where: short stacking energy: -116.520 Base-Backbone interact. energy: -0.461 local terms energy: -125.085370 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -374.655599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.655599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.655599 (E_RNA) where: Base-Base interactions energy: -250.220 where: short stacking energy: -119.344 Base-Backbone interact. energy: -0.690 local terms energy: -123.745133 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -312.623689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.623689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.623689 (E_RNA) where: Base-Base interactions energy: -216.613 where: short stacking energy: -87.021 Base-Backbone interact. energy: -0.597 local terms energy: -95.412952 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -311.220611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.220611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.220611 (E_RNA) where: Base-Base interactions energy: -216.368 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.086 local terms energy: -94.765819 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -22.305 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: 157 Temperature: 1.200000 Total energy: -301.957967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.957967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.957967 (E_RNA) where: Base-Base interactions energy: -204.524 where: short stacking energy: -85.598 Base-Backbone interact. energy: -0.203 local terms energy: -97.231055 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -23.716 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -114.134768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.134768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.134768 (E_RNA) where: Base-Base interactions energy: -44.793 where: short stacking energy: -44.600 Base-Backbone interact. energy: 0.554 local terms energy: -69.895506 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -8.456 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: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -116.856818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.856818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.856818 (E_RNA) where: Base-Base interactions energy: -53.934 where: short stacking energy: -40.788 Base-Backbone interact. energy: 0.395 local terms energy: -63.318016 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: 1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -117.586512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.586512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.586512 (E_RNA) where: Base-Base interactions energy: -54.595 where: short stacking energy: -49.096 Base-Backbone interact. energy: -0.064 local terms energy: -62.927609 where: bonds (distance) C4'-P energy: -10.341 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -396.700794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.700794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.700794 (E_RNA) where: Base-Base interactions energy: -268.769 where: short stacking energy: -126.936 Base-Backbone interact. energy: -0.028 local terms energy: -127.903415 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -15.583 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -368.847252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.847252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.847252 (E_RNA) where: Base-Base interactions energy: -251.387 where: short stacking energy: -112.173 Base-Backbone interact. energy: -0.096 local terms energy: -117.364593 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -374.591883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.591883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.591883 (E_RNA) where: Base-Base interactions energy: -257.306 where: short stacking energy: -117.022 Base-Backbone interact. energy: -0.338 local terms energy: -116.948030 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -18.247 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: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -387.654959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.654959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.654959 (E_RNA) where: Base-Base interactions energy: -267.146 where: short stacking energy: -114.937 Base-Backbone interact. energy: -0.259 local terms energy: -120.249866 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -30.792 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: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -305.746870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.746870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.746870 (E_RNA) where: Base-Base interactions energy: -213.077 where: short stacking energy: -87.037 Base-Backbone interact. energy: -0.040 local terms energy: -92.629627 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -21.475 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: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -313.958839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.958839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.958839 (E_RNA) where: Base-Base interactions energy: -214.237 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.093 local terms energy: -99.628768 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -271.154279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.154279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.154279 (E_RNA) where: Base-Base interactions energy: -175.959 where: short stacking energy: -69.579 Base-Backbone interact. energy: -0.151 local terms energy: -95.044358 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -21.528 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: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -118.575860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.575860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.575860 (E_RNA) where: Base-Base interactions energy: -48.150 where: short stacking energy: -25.406 Base-Backbone interact. energy: -0.170 local terms energy: -70.256129 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -7.103 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: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -114.948179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.948179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.948179 (E_RNA) where: Base-Base interactions energy: -43.447 where: short stacking energy: -38.771 Base-Backbone interact. energy: 0.574 local terms energy: -72.075325 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -108.273681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.273681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.273681 (E_RNA) where: Base-Base interactions energy: -37.277 where: short stacking energy: -37.049 Base-Backbone interact. energy: -0.136 local terms energy: -70.861410 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -400.492104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.492104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.492104 (E_RNA) where: Base-Base interactions energy: -272.025 where: short stacking energy: -126.350 Base-Backbone interact. energy: -0.628 local terms energy: -127.838487 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -390.725510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.725510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.725510 (E_RNA) where: Base-Base interactions energy: -268.131 where: short stacking energy: -121.643 Base-Backbone interact. energy: -0.424 local terms energy: -122.170019 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -37.693 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: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -380.650215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.650215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.650215 (E_RNA) where: Base-Base interactions energy: -258.572 where: short stacking energy: -115.925 Base-Backbone interact. energy: -0.016 local terms energy: -122.062240 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -370.361615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.361615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.361615 (E_RNA) where: Base-Base interactions energy: -251.924 where: short stacking energy: -110.518 Base-Backbone interact. energy: -0.276 local terms energy: -118.161944 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -286.835004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.835004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.835004 (E_RNA) where: Base-Base interactions energy: -194.116 where: short stacking energy: -73.760 Base-Backbone interact. energy: -0.502 local terms energy: -92.216972 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -324.624736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.624736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.624736 (E_RNA) where: Base-Base interactions energy: -218.777 where: short stacking energy: -94.586 Base-Backbone interact. energy: -0.079 local terms energy: -105.768541 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -277.629724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.629724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.629724 (E_RNA) where: Base-Base interactions energy: -183.516 where: short stacking energy: -80.021 Base-Backbone interact. energy: -0.093 local terms energy: -94.020430 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -118.698770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.698770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.698770 (E_RNA) where: Base-Base interactions energy: -53.946 where: short stacking energy: -34.518 Base-Backbone interact. energy: -0.886 local terms energy: -63.866114 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: 4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -109.598965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.598965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.598965 (E_RNA) where: Base-Base interactions energy: -38.390 where: short stacking energy: -32.894 Base-Backbone interact. energy: 0.224 local terms energy: -71.433125 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -13.997 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: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -117.405223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.405223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.405223 (E_RNA) where: Base-Base interactions energy: -56.617 where: short stacking energy: -37.198 Base-Backbone interact. energy: -0.313 local terms energy: -60.475858 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -5.911 flat angles P-C4'-P energy: -13.282 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: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -398.283689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.283689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.283689 (E_RNA) where: Base-Base interactions energy: -264.940 where: short stacking energy: -120.697 Base-Backbone interact. energy: -0.517 local terms energy: -132.826620 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -39.031 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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -387.019760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.019760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.019760 (E_RNA) where: Base-Base interactions energy: -256.193 where: short stacking energy: -116.962 Base-Backbone interact. energy: -0.035 local terms energy: -130.792025 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -380.251158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.251158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.251158 (E_RNA) where: Base-Base interactions energy: -261.294 where: short stacking energy: -116.475 Base-Backbone interact. energy: -0.709 local terms energy: -118.248050 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -352.099321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.099321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.099321 (E_RNA) where: Base-Base interactions energy: -246.204 where: short stacking energy: -102.888 Base-Backbone interact. energy: -0.146 local terms energy: -105.749789 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -340.704613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.704613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.704613 (E_RNA) where: Base-Base interactions energy: -231.193 where: short stacking energy: -98.027 Base-Backbone interact. energy: 0.227 local terms energy: -109.738051 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -16.711 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: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -307.515985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.515985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.515985 (E_RNA) where: Base-Base interactions energy: -199.494 where: short stacking energy: -86.661 Base-Backbone interact. energy: -1.551 local terms energy: -106.470376 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -26.281 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: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -305.149996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.149996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.149996 (E_RNA) where: Base-Base interactions energy: -209.127 where: short stacking energy: -88.970 Base-Backbone interact. energy: -0.553 local terms energy: -95.469455 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -134.790937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.790937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.790937 (E_RNA) where: Base-Base interactions energy: -68.590 where: short stacking energy: -41.119 Base-Backbone interact. energy: -0.694 local terms energy: -65.506841 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -0.488 tors. eta vs tors. theta energy: -6.134 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: 160 Temperature: 1.300000 Total energy: -106.802209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.802209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.802209 (E_RNA) where: Base-Base interactions energy: -33.945 where: short stacking energy: -29.474 Base-Backbone interact. energy: -0.704 local terms energy: -72.152843 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -102.737659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.737659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.737659 (E_RNA) where: Base-Base interactions energy: -31.341 where: short stacking energy: -29.943 Base-Backbone interact. energy: -0.870 local terms energy: -70.526425 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -392.152468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.152468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.152468 (E_RNA) where: Base-Base interactions energy: -272.523 where: short stacking energy: -127.941 Base-Backbone interact. energy: 0.034 local terms energy: -119.663095 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -39.908 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: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -388.354110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.354110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.354110 (E_RNA) where: Base-Base interactions energy: -263.868 where: short stacking energy: -118.246 Base-Backbone interact. energy: -0.715 local terms energy: -123.771078 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -373.595712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.595712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.595712 (E_RNA) where: Base-Base interactions energy: -252.568 where: short stacking energy: -110.197 Base-Backbone interact. energy: -0.786 local terms energy: -120.241591 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -15.662 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: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -364.058925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.058925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.058925 (E_RNA) where: Base-Base interactions energy: -245.136 where: short stacking energy: -104.130 Base-Backbone interact. energy: -0.012 local terms energy: -118.911453 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -35.326 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: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -338.780278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.780278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.780278 (E_RNA) where: Base-Base interactions energy: -224.512 where: short stacking energy: -106.138 Base-Backbone interact. energy: -0.006 local terms energy: -114.262293 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -313.425102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.425102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.425102 (E_RNA) where: Base-Base interactions energy: -224.894 where: short stacking energy: -90.724 Base-Backbone interact. energy: -0.670 local terms energy: -87.860679 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -319.974084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.974084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.974084 (E_RNA) where: Base-Base interactions energy: -220.899 where: short stacking energy: -93.791 Base-Backbone interact. energy: -0.143 local terms energy: -98.933048 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -143.260803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.260803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.260803 (E_RNA) where: Base-Base interactions energy: -69.711 where: short stacking energy: -44.602 Base-Backbone interact. energy: -0.174 local terms energy: -73.375276 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -131.028411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.028411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.028411 (E_RNA) where: Base-Base interactions energy: -69.658 where: short stacking energy: -36.501 Base-Backbone interact. energy: 3.163 local terms energy: -64.533446 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: 0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -125.477555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.477555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.477555 (E_RNA) where: Base-Base interactions energy: -60.199 where: short stacking energy: -42.242 Base-Backbone interact. energy: -0.246 local terms energy: -65.032918 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -395.192730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.192730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.192730 (E_RNA) where: Base-Base interactions energy: -271.683 where: short stacking energy: -124.785 Base-Backbone interact. energy: -0.103 local terms energy: -123.406772 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -388.931149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.931149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.931149 (E_RNA) where: Base-Base interactions energy: -262.437 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.488 local terms energy: -126.007075 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -378.758727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.758727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.758727 (E_RNA) where: Base-Base interactions energy: -256.568 where: short stacking energy: -117.343 Base-Backbone interact. energy: -0.010 local terms energy: -122.180631 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -18.760 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: 162 Temperature: 1.050000 Total energy: -367.288834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.288834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.288834 (E_RNA) where: Base-Base interactions energy: -250.706 where: short stacking energy: -109.912 Base-Backbone interact. energy: -0.004 local terms energy: -116.579132 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -35.148 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: 162 Temperature: 1.100000 Total energy: -323.040727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.040727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.040727 (E_RNA) where: Base-Base interactions energy: -221.938 where: short stacking energy: -88.783 Base-Backbone interact. energy: 0.409 local terms energy: -101.511496 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -27.816 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: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -329.859104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.859104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.859104 (E_RNA) where: Base-Base interactions energy: -226.521 where: short stacking energy: -81.991 Base-Backbone interact. energy: 0.189 local terms energy: -103.526404 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -316.202031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.202031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.202031 (E_RNA) where: Base-Base interactions energy: -218.741 where: short stacking energy: -85.136 Base-Backbone interact. energy: -0.197 local terms energy: -97.263929 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -124.769775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.769775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.769775 (E_RNA) where: Base-Base interactions energy: -57.651 where: short stacking energy: -44.903 Base-Backbone interact. energy: 1.346 local terms energy: -68.464354 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: 1.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -106.735224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.735224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.735224 (E_RNA) where: Base-Base interactions energy: -36.075 where: short stacking energy: -30.963 Base-Backbone interact. energy: 1.619 local terms energy: -72.278834 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -12.324 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: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -108.956406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.956406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.956406 (E_RNA) where: Base-Base interactions energy: -34.806 where: short stacking energy: -31.728 Base-Backbone interact. energy: -0.276 local terms energy: -73.874189 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -399.741169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.741169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.741169 (E_RNA) where: Base-Base interactions energy: -268.864 where: short stacking energy: -127.486 Base-Backbone interact. energy: -0.249 local terms energy: -130.627880 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -37.589 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: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -380.617867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.617867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.617867 (E_RNA) where: Base-Base interactions energy: -257.063 where: short stacking energy: -122.603 Base-Backbone interact. energy: -0.814 local terms energy: -122.740830 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -37.740 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: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -381.932798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.932798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.932798 (E_RNA) where: Base-Base interactions energy: -256.917 where: short stacking energy: -113.327 Base-Backbone interact. energy: -0.018 local terms energy: -124.997419 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -364.181112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.181112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.181112 (E_RNA) where: Base-Base interactions energy: -242.598 where: short stacking energy: -110.363 Base-Backbone interact. energy: -0.293 local terms energy: -121.290127 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -340.597131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.597131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.597131 (E_RNA) where: Base-Base interactions energy: -223.234 where: short stacking energy: -87.090 Base-Backbone interact. energy: -0.018 local terms energy: -117.345410 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -25.856 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: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -321.831676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.831676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.831676 (E_RNA) where: Base-Base interactions energy: -222.071 where: short stacking energy: -87.546 Base-Backbone interact. energy: 0.385 local terms energy: -100.146011 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -321.840454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.840454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.840454 (E_RNA) where: Base-Base interactions energy: -221.921 where: short stacking energy: -93.887 Base-Backbone interact. energy: -0.017 local terms energy: -99.902602 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -141.516955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.516955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.516955 (E_RNA) where: Base-Base interactions energy: -60.567 where: short stacking energy: -29.909 Base-Backbone interact. energy: -0.656 local terms energy: -80.293619 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -1.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -119.105966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.105966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.105966 (E_RNA) where: Base-Base interactions energy: -49.661 where: short stacking energy: -49.661 Base-Backbone interact. energy: 0.193 local terms energy: -69.637996 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -3.113 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: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -120.413101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.413101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.413101 (E_RNA) where: Base-Base interactions energy: -64.051 where: short stacking energy: -49.136 Base-Backbone interact. energy: 0.127 local terms energy: -56.488886 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -2.088 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -395.788032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.788032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.788032 (E_RNA) where: Base-Base interactions energy: -266.168 where: short stacking energy: -119.829 Base-Backbone interact. energy: -0.419 local terms energy: -129.200899 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -387.354381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.354381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.354381 (E_RNA) where: Base-Base interactions energy: -255.677 where: short stacking energy: -121.376 Base-Backbone interact. energy: -0.371 local terms energy: -131.306841 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -37.826 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: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -389.593429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.593429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.593429 (E_RNA) where: Base-Base interactions energy: -266.038 where: short stacking energy: -123.817 Base-Backbone interact. energy: -0.236 local terms energy: -123.319426 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -377.105295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.105295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.105295 (E_RNA) where: Base-Base interactions energy: -253.102 where: short stacking energy: -115.424 Base-Backbone interact. energy: -0.001 local terms energy: -124.001519 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -333.109997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.109997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.109997 (E_RNA) where: Base-Base interactions energy: -223.941 where: short stacking energy: -95.107 Base-Backbone interact. energy: -1.717 local terms energy: -107.452632 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -315.353998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.353998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.353998 (E_RNA) where: Base-Base interactions energy: -222.523 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.363 local terms energy: -92.467492 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -303.605780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.605780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.605780 (E_RNA) where: Base-Base interactions energy: -203.451 where: short stacking energy: -85.884 Base-Backbone interact. energy: -0.553 local terms energy: -99.602081 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -128.488449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.488449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.488449 (E_RNA) where: Base-Base interactions energy: -53.595 where: short stacking energy: -50.168 Base-Backbone interact. energy: -0.140 local terms energy: -74.753554 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -112.429318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.429318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.429318 (E_RNA) where: Base-Base interactions energy: -44.486 where: short stacking energy: -36.756 Base-Backbone interact. energy: -0.644 local terms energy: -67.299596 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -7.407 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: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -104.510374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.510374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.510374 (E_RNA) where: Base-Base interactions energy: -46.080 where: short stacking energy: -33.248 Base-Backbone interact. energy: -0.665 local terms energy: -57.765191 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: 1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -386.147691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.147691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.147691 (E_RNA) where: Base-Base interactions energy: -274.303 where: short stacking energy: -120.911 Base-Backbone interact. energy: -0.248 local terms energy: -111.596487 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -14.979 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: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -380.249608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.249608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.249608 (E_RNA) where: Base-Base interactions energy: -255.975 where: short stacking energy: -118.866 Base-Backbone interact. energy: -0.099 local terms energy: -124.176474 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -19.618 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: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -374.226474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.226474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.226474 (E_RNA) where: Base-Base interactions energy: -250.812 where: short stacking energy: -104.475 Base-Backbone interact. energy: -0.497 local terms energy: -122.917245 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -368.678513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.678513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.678513 (E_RNA) where: Base-Base interactions energy: -247.017 where: short stacking energy: -110.592 Base-Backbone interact. energy: -0.406 local terms energy: -121.256157 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -34.662 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: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -322.331311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.331311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.331311 (E_RNA) where: Base-Base interactions energy: -227.066 where: short stacking energy: -94.686 Base-Backbone interact. energy: -0.646 local terms energy: -94.618907 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -323.969423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.969423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.969423 (E_RNA) where: Base-Base interactions energy: -218.953 where: short stacking energy: -90.833 Base-Backbone interact. energy: -0.156 local terms energy: -104.860162 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -25.240 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: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -287.932640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.932640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.932640 (E_RNA) where: Base-Base interactions energy: -200.138 where: short stacking energy: -76.511 Base-Backbone interact. energy: -0.312 local terms energy: -87.482476 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -19.085 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -112.717070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.717070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.717070 (E_RNA) where: Base-Base interactions energy: -42.167 where: short stacking energy: -31.339 Base-Backbone interact. energy: -0.289 local terms energy: -70.260747 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -116.965679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.965679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.965679 (E_RNA) where: Base-Base interactions energy: -43.511 where: short stacking energy: -35.350 Base-Backbone interact. energy: -0.364 local terms energy: -73.090982 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: 0.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -101.494832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.494832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.494832 (E_RNA) where: Base-Base interactions energy: -36.024 where: short stacking energy: -30.981 Base-Backbone interact. energy: -0.382 local terms energy: -65.089261 where: bonds (distance) C4'-P energy: -5.347 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -395.456282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.456282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.456282 (E_RNA) where: Base-Base interactions energy: -267.809 where: short stacking energy: -128.304 Base-Backbone interact. energy: -0.582 local terms energy: -127.064861 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -380.505602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.505602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.505602 (E_RNA) where: Base-Base interactions energy: -260.106 where: short stacking energy: -122.249 Base-Backbone interact. energy: -0.698 local terms energy: -119.700895 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -373.164386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.164386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.164386 (E_RNA) where: Base-Base interactions energy: -261.808 where: short stacking energy: -114.838 Base-Backbone interact. energy: -0.659 local terms energy: -110.697769 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -35.955 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: 166 Temperature: 1.050000 Total energy: -366.038475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.038475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.038475 (E_RNA) where: Base-Base interactions energy: -251.706 where: short stacking energy: -111.788 Base-Backbone interact. energy: -0.002 local terms energy: -114.330087 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -341.008656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.008656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.008656 (E_RNA) where: Base-Base interactions energy: -232.124 where: short stacking energy: -102.269 Base-Backbone interact. energy: -0.898 local terms energy: -107.986619 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -332.863976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.863976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.863976 (E_RNA) where: Base-Base interactions energy: -230.972 where: short stacking energy: -95.312 Base-Backbone interact. energy: -0.826 local terms energy: -101.065819 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -26.440 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: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -300.079282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.079282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.079282 (E_RNA) where: Base-Base interactions energy: -194.576 where: short stacking energy: -71.962 Base-Backbone interact. energy: -0.302 local terms energy: -105.201647 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -125.485204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.485204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.485204 (E_RNA) where: Base-Base interactions energy: -50.189 where: short stacking energy: -46.448 Base-Backbone interact. energy: -0.878 local terms energy: -74.418190 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -8.105 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: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -111.066389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.066389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.066389 (E_RNA) where: Base-Base interactions energy: -36.918 where: short stacking energy: -27.945 Base-Backbone interact. energy: -0.431 local terms energy: -73.717614 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -114.417613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.417613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.417613 (E_RNA) where: Base-Base interactions energy: -35.246 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.370 local terms energy: -78.801841 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -385.950115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.950115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.950115 (E_RNA) where: Base-Base interactions energy: -261.627 where: short stacking energy: -121.962 Base-Backbone interact. energy: -0.069 local terms energy: -124.253829 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -386.001220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.001220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.001220 (E_RNA) where: Base-Base interactions energy: -261.325 where: short stacking energy: -122.969 Base-Backbone interact. energy: -0.015 local terms energy: -124.660982 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -377.219819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.219819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.219819 (E_RNA) where: Base-Base interactions energy: -257.453 where: short stacking energy: -115.040 Base-Backbone interact. energy: -0.005 local terms energy: -119.761693 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -374.221336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.221336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.221336 (E_RNA) where: Base-Base interactions energy: -251.619 where: short stacking energy: -103.997 Base-Backbone interact. energy: 0.117 local terms energy: -122.719201 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -32.707 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: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -328.266224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.266224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.266224 (E_RNA) where: Base-Base interactions energy: -206.617 where: short stacking energy: -90.522 Base-Backbone interact. energy: -0.547 local terms energy: -121.102482 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -321.888438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.888438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.888438 (E_RNA) where: Base-Base interactions energy: -225.855 where: short stacking energy: -97.912 Base-Backbone interact. energy: -0.029 local terms energy: -96.004087 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -275.755888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.755888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.755888 (E_RNA) where: Base-Base interactions energy: -193.887 where: short stacking energy: -66.549 Base-Backbone interact. energy: 1.673 local terms energy: -83.541340 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -114.001140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.001140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.001140 (E_RNA) where: Base-Base interactions energy: -35.225 where: short stacking energy: -30.420 Base-Backbone interact. energy: -0.749 local terms energy: -78.026978 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -111.907155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.907155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.907155 (E_RNA) where: Base-Base interactions energy: -35.778 where: short stacking energy: -34.432 Base-Backbone interact. energy: -0.811 local terms energy: -75.317794 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -5.696 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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -121.010046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.010046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.010046 (E_RNA) where: Base-Base interactions energy: -52.622 where: short stacking energy: -47.082 Base-Backbone interact. energy: -0.007 local terms energy: -68.381142 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -392.011506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.011506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.011506 (E_RNA) where: Base-Base interactions energy: -263.785 where: short stacking energy: -119.496 Base-Backbone interact. energy: -0.387 local terms energy: -127.838996 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -389.621722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.621722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.621722 (E_RNA) where: Base-Base interactions energy: -264.523 where: short stacking energy: -123.620 Base-Backbone interact. energy: -0.223 local terms energy: -124.876509 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -370.289152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.289152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.289152 (E_RNA) where: Base-Base interactions energy: -243.972 where: short stacking energy: -108.622 Base-Backbone interact. energy: -0.413 local terms energy: -125.904377 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -370.906875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.906875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.906875 (E_RNA) where: Base-Base interactions energy: -243.875 where: short stacking energy: -114.084 Base-Backbone interact. energy: -0.003 local terms energy: -127.028973 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -21.130 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: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -324.878195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.878195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.878195 (E_RNA) where: Base-Base interactions energy: -226.584 where: short stacking energy: -95.094 Base-Backbone interact. energy: -0.507 local terms energy: -97.786844 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -15.112 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: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -334.193386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.193386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.193386 (E_RNA) where: Base-Base interactions energy: -233.377 where: short stacking energy: -103.588 Base-Backbone interact. energy: -0.493 local terms energy: -100.323271 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -304.752099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.752099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.752099 (E_RNA) where: Base-Base interactions energy: -212.301 where: short stacking energy: -81.732 Base-Backbone interact. energy: -0.191 local terms energy: -92.260157 where: bonds (distance) C4'-P energy: -9.355 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -130.546209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.546209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.546209 (E_RNA) where: Base-Base interactions energy: -53.629 where: short stacking energy: -48.482 Base-Backbone interact. energy: -0.187 local terms energy: -76.729603 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -115.705966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.705966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.705966 (E_RNA) where: Base-Base interactions energy: -49.549 where: short stacking energy: -30.855 Base-Backbone interact. energy: -0.547 local terms energy: -65.610663 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -123.348434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.348434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.348434 (E_RNA) where: Base-Base interactions energy: -59.502 where: short stacking energy: -36.558 Base-Backbone interact. energy: -0.568 local terms energy: -63.279259 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -383.104096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.104096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.104096 (E_RNA) where: Base-Base interactions energy: -259.161 where: short stacking energy: -120.170 Base-Backbone interact. energy: -0.046 local terms energy: -123.896824 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -388.795068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.795068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.795068 (E_RNA) where: Base-Base interactions energy: -273.651 where: short stacking energy: -118.588 Base-Backbone interact. energy: -0.138 local terms energy: -115.005660 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -16.637 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: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -380.775521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.775521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.775521 (E_RNA) where: Base-Base interactions energy: -256.764 where: short stacking energy: -118.029 Base-Backbone interact. energy: -0.004 local terms energy: -124.006958 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -384.931111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.931111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.931111 (E_RNA) where: Base-Base interactions energy: -268.507 where: short stacking energy: -120.784 Base-Backbone interact. energy: -1.227 local terms energy: -115.196881 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -311.616586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.616586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.616586 (E_RNA) where: Base-Base interactions energy: -212.479 where: short stacking energy: -89.271 Base-Backbone interact. energy: -0.525 local terms energy: -98.612295 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -310.728745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.728745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.728745 (E_RNA) where: Base-Base interactions energy: -210.630 where: short stacking energy: -85.172 Base-Backbone interact. energy: -0.226 local terms energy: -99.872822 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -300.680736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.680736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.680736 (E_RNA) where: Base-Base interactions energy: -204.251 where: short stacking energy: -78.715 Base-Backbone interact. energy: -0.516 local terms energy: -95.913282 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -14.575 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: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -130.013325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.013325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.013325 (E_RNA) where: Base-Base interactions energy: -61.226 where: short stacking energy: -43.494 Base-Backbone interact. energy: -0.134 local terms energy: -68.652715 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -9.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -122.901342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.901342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.901342 (E_RNA) where: Base-Base interactions energy: -44.644 where: short stacking energy: -40.136 Base-Backbone interact. energy: -0.076 local terms energy: -78.180837 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -4.786 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: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -121.290979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.290979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.290979 (E_RNA) where: Base-Base interactions energy: -54.162 where: short stacking energy: -33.654 Base-Backbone interact. energy: -0.193 local terms energy: -66.936226 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -7.052 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: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -380.019085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.019085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.019085 (E_RNA) where: Base-Base interactions energy: -257.509 where: short stacking energy: -109.983 Base-Backbone interact. energy: -0.077 local terms energy: -122.432713 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -402.328052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.328052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.328052 (E_RNA) where: Base-Base interactions energy: -274.723 where: short stacking energy: -117.941 Base-Backbone interact. energy: 1.412 local terms energy: -129.016849 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -376.024850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.024850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.024850 (E_RNA) where: Base-Base interactions energy: -254.248 where: short stacking energy: -113.857 Base-Backbone interact. energy: -0.006 local terms energy: -121.771109 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -370.247979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.247979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.247979 (E_RNA) where: Base-Base interactions energy: -253.069 where: short stacking energy: -109.376 Base-Backbone interact. energy: 0.495 local terms energy: -117.673818 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -32.055 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: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -341.603586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.603586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.603586 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -94.668 Base-Backbone interact. energy: -0.114 local terms energy: -100.691535 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -307.740939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.740939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.740939 (E_RNA) where: Base-Base interactions energy: -206.335 where: short stacking energy: -98.666 Base-Backbone interact. energy: -0.140 local terms energy: -101.266342 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -304.299528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.299528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.299528 (E_RNA) where: Base-Base interactions energy: -206.085 where: short stacking energy: -84.718 Base-Backbone interact. energy: -0.069 local terms energy: -98.145935 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -132.198927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.198927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.198927 (E_RNA) where: Base-Base interactions energy: -64.813 where: short stacking energy: -51.904 Base-Backbone interact. energy: -1.191 local terms energy: -66.194370 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -8.323 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -132.783099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.783099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.783099 (E_RNA) where: Base-Base interactions energy: -52.975 where: short stacking energy: -41.271 Base-Backbone interact. energy: -0.509 local terms energy: -79.299456 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -104.690288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.690288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.690288 (E_RNA) where: Base-Base interactions energy: -36.837 where: short stacking energy: -36.837 Base-Backbone interact. energy: 3.719 local terms energy: -71.571484 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -384.952465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.952465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.952465 (E_RNA) where: Base-Base interactions energy: -259.686 where: short stacking energy: -120.055 Base-Backbone interact. energy: -1.516 local terms energy: -123.750609 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -378.695071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.695071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.695071 (E_RNA) where: Base-Base interactions energy: -255.759 where: short stacking energy: -113.702 Base-Backbone interact. energy: -0.098 local terms energy: -122.837522 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.007 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: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -376.839117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.839117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.839117 (E_RNA) where: Base-Base interactions energy: -261.910 where: short stacking energy: -112.176 Base-Backbone interact. energy: -0.070 local terms energy: -114.858602 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -362.319856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.319856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.319856 (E_RNA) where: Base-Base interactions energy: -243.315 where: short stacking energy: -112.287 Base-Backbone interact. energy: -0.024 local terms energy: -118.980952 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -348.087947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.087947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.087947 (E_RNA) where: Base-Base interactions energy: -234.350 where: short stacking energy: -99.058 Base-Backbone interact. energy: -0.069 local terms energy: -113.669286 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -29.580 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -313.089799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.089799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.089799 (E_RNA) where: Base-Base interactions energy: -209.753 where: short stacking energy: -85.068 Base-Backbone interact. energy: -0.307 local terms energy: -103.029228 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -284.494506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.494506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.494506 (E_RNA) where: Base-Base interactions energy: -195.155 where: short stacking energy: -82.531 Base-Backbone interact. energy: -1.087 local terms energy: -88.252288 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -112.019221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.019221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.019221 (E_RNA) where: Base-Base interactions energy: -37.699 where: short stacking energy: -30.345 Base-Backbone interact. energy: 1.935 local terms energy: -76.254551 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -105.448160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.448160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.448160 (E_RNA) where: Base-Base interactions energy: -39.370 where: short stacking energy: -27.909 Base-Backbone interact. energy: -1.245 local terms energy: -64.833143 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -1.426 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -106.814819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.814819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.814819 (E_RNA) where: Base-Base interactions energy: -32.380 where: short stacking energy: -26.619 Base-Backbone interact. energy: -0.700 local terms energy: -73.734873 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: 2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -391.243540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.243540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.243540 (E_RNA) where: Base-Base interactions energy: -264.477 where: short stacking energy: -117.226 Base-Backbone interact. energy: -0.103 local terms energy: -126.664246 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -34.120 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: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -373.851733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.851733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.851733 (E_RNA) where: Base-Base interactions energy: -255.871 where: short stacking energy: -106.977 Base-Backbone interact. energy: -0.423 local terms energy: -117.558112 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -385.057337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.057337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.057337 (E_RNA) where: Base-Base interactions energy: -257.693 where: short stacking energy: -116.332 Base-Backbone interact. energy: -0.007 local terms energy: -127.356743 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -36.132 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: 172 Temperature: 1.050000 Total energy: -368.995439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.995439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.995439 (E_RNA) where: Base-Base interactions energy: -257.231 where: short stacking energy: -115.362 Base-Backbone interact. energy: -0.006 local terms energy: -111.758380 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -34.749 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -319.809932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.809932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.809932 (E_RNA) where: Base-Base interactions energy: -218.718 where: short stacking energy: -92.897 Base-Backbone interact. energy: -0.221 local terms energy: -100.870900 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -29.877 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: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -312.770289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.770289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.770289 (E_RNA) where: Base-Base interactions energy: -215.626 where: short stacking energy: -93.790 Base-Backbone interact. energy: -1.680 local terms energy: -95.464253 where: bonds (distance) C4'-P energy: -9.710 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -291.047687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.047687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.047687 (E_RNA) where: Base-Base interactions energy: -190.465 where: short stacking energy: -74.114 Base-Backbone interact. energy: -0.514 local terms energy: -100.067780 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -116.251283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.251283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.251283 (E_RNA) where: Base-Base interactions energy: -44.140 where: short stacking energy: -44.140 Base-Backbone interact. energy: -0.156 local terms energy: -71.954686 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -1.149 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -109.046141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.046141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.046141 (E_RNA) where: Base-Base interactions energy: -40.270 where: short stacking energy: -30.872 Base-Backbone interact. energy: 0.268 local terms energy: -69.043988 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -110.937682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.937682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.937682 (E_RNA) where: Base-Base interactions energy: -40.442 where: short stacking energy: -35.389 Base-Backbone interact. energy: -0.198 local terms energy: -70.297417 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -394.138062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.138062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.138062 (E_RNA) where: Base-Base interactions energy: -271.578 where: short stacking energy: -120.975 Base-Backbone interact. energy: 0.312 local terms energy: -122.871538 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -390.549344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.549344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.549344 (E_RNA) where: Base-Base interactions energy: -259.933 where: short stacking energy: -118.111 Base-Backbone interact. energy: 0.968 local terms energy: -131.583927 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -39.733 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -387.835073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.835073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.835073 (E_RNA) where: Base-Base interactions energy: -256.991 where: short stacking energy: -114.932 Base-Backbone interact. energy: -0.105 local terms energy: -130.739911 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -20.625 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: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -370.926678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.926678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.926678 (E_RNA) where: Base-Base interactions energy: -252.571 where: short stacking energy: -110.687 Base-Backbone interact. energy: -0.123 local terms energy: -118.232184 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -15.133 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: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -334.739975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.739975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.739975 (E_RNA) where: Base-Base interactions energy: -225.682 where: short stacking energy: -96.455 Base-Backbone interact. energy: -0.057 local terms energy: -109.000498 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -322.348008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.348008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.348008 (E_RNA) where: Base-Base interactions energy: -220.249 where: short stacking energy: -78.421 Base-Backbone interact. energy: -0.176 local terms energy: -101.923140 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -17.321 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: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -289.822428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.822428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.822428 (E_RNA) where: Base-Base interactions energy: -200.094 where: short stacking energy: -82.623 Base-Backbone interact. energy: -0.564 local terms energy: -89.164321 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -119.946597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.946597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.946597 (E_RNA) where: Base-Base interactions energy: -43.571 where: short stacking energy: -31.394 Base-Backbone interact. energy: -0.318 local terms energy: -76.057048 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: 0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -121.656396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.656396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.656396 (E_RNA) where: Base-Base interactions energy: -41.717 where: short stacking energy: -35.833 Base-Backbone interact. energy: -0.132 local terms energy: -79.807606 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -102.587096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.587096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.587096 (E_RNA) where: Base-Base interactions energy: -35.619 where: short stacking energy: -31.939 Base-Backbone interact. energy: -0.029 local terms energy: -66.938977 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -386.114588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.114588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.114588 (E_RNA) where: Base-Base interactions energy: -259.630 where: short stacking energy: -116.563 Base-Backbone interact. energy: -0.001 local terms energy: -126.483070 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -21.497 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: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -382.289552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.289552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.289552 (E_RNA) where: Base-Base interactions energy: -257.395 where: short stacking energy: -116.986 Base-Backbone interact. energy: -0.622 local terms energy: -124.272444 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -32.228 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: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -377.981639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.981639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.981639 (E_RNA) where: Base-Base interactions energy: -262.778 where: short stacking energy: -120.033 Base-Backbone interact. energy: -0.011 local terms energy: -115.192490 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -371.172764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.172764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.172764 (E_RNA) where: Base-Base interactions energy: -252.332 where: short stacking energy: -110.895 Base-Backbone interact. energy: -0.234 local terms energy: -118.607156 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -32.422 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: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -334.323216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.323216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.323216 (E_RNA) where: Base-Base interactions energy: -229.509 where: short stacking energy: -100.047 Base-Backbone interact. energy: -0.501 local terms energy: -104.312523 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -319.691166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.691166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.691166 (E_RNA) where: Base-Base interactions energy: -226.494 where: short stacking energy: -87.682 Base-Backbone interact. energy: -0.073 local terms energy: -93.124467 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -290.402311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.402311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.402311 (E_RNA) where: Base-Base interactions energy: -190.347 where: short stacking energy: -81.866 Base-Backbone interact. energy: -0.082 local terms energy: -99.973504 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -28.809 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -121.040660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.040660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.040660 (E_RNA) where: Base-Base interactions energy: -53.682 where: short stacking energy: -36.105 Base-Backbone interact. energy: -0.255 local terms energy: -67.104378 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: 2.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -146.018007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.018007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.018007 (E_RNA) where: Base-Base interactions energy: -62.298 where: short stacking energy: -51.054 Base-Backbone interact. energy: 0.297 local terms energy: -84.017806 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -11.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -100.477435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.477435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.477435 (E_RNA) where: Base-Base interactions energy: -26.392 where: short stacking energy: -26.123 Base-Backbone interact. energy: -0.339 local terms energy: -73.746039 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: 2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -387.879420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.879420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.879420 (E_RNA) where: Base-Base interactions energy: -266.384 where: short stacking energy: -115.983 Base-Backbone interact. energy: -0.346 local terms energy: -121.149290 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.261 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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -374.579895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.579895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.579895 (E_RNA) where: Base-Base interactions energy: -250.252 where: short stacking energy: -113.911 Base-Backbone interact. energy: -0.403 local terms energy: -123.925483 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -368.163192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.163192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.163192 (E_RNA) where: Base-Base interactions energy: -249.380 where: short stacking energy: -110.594 Base-Backbone interact. energy: -2.119 local terms energy: -116.664033 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -337.036140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.036140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.036140 (E_RNA) where: Base-Base interactions energy: -220.286 where: short stacking energy: -90.955 Base-Backbone interact. energy: -1.344 local terms energy: -115.405746 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -362.641585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.641585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.641585 (E_RNA) where: Base-Base interactions energy: -245.140 where: short stacking energy: -101.830 Base-Backbone interact. energy: -0.554 local terms energy: -116.948133 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -306.687578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.687578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.687578 (E_RNA) where: Base-Base interactions energy: -206.539 where: short stacking energy: -90.843 Base-Backbone interact. energy: -0.324 local terms energy: -99.823977 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -325.339252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.339252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.339252 (E_RNA) where: Base-Base interactions energy: -221.326 where: short stacking energy: -89.007 Base-Backbone interact. energy: -0.091 local terms energy: -103.922123 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -123.112874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.112874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.112874 (E_RNA) where: Base-Base interactions energy: -44.462 where: short stacking energy: -34.489 Base-Backbone interact. energy: -0.400 local terms energy: -78.251089 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -6.177 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: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -104.772773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.772773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.772773 (E_RNA) where: Base-Base interactions energy: -31.902 where: short stacking energy: -32.002 Base-Backbone interact. energy: 0.504 local terms energy: -73.374883 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -11.019 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: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -111.984344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.984344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.984344 (E_RNA) where: Base-Base interactions energy: -30.124 where: short stacking energy: -30.124 Base-Backbone interact. energy: 2.494 local terms energy: -84.354407 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -15.903 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: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -391.061496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.061496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.061496 (E_RNA) where: Base-Base interactions energy: -269.752 where: short stacking energy: -118.316 Base-Backbone interact. energy: -0.077 local terms energy: -121.231894 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -17.807 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: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -381.389768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.389768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.389768 (E_RNA) where: Base-Base interactions energy: -253.352 where: short stacking energy: -114.646 Base-Backbone interact. energy: -0.039 local terms energy: -127.998541 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -380.852472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.852472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.852472 (E_RNA) where: Base-Base interactions energy: -251.935 where: short stacking energy: -112.141 Base-Backbone interact. energy: -0.622 local terms energy: -128.296139 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -347.144239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.144239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.144239 (E_RNA) where: Base-Base interactions energy: -235.129 where: short stacking energy: -91.678 Base-Backbone interact. energy: -0.447 local terms energy: -111.568916 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -365.325740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.325740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.325740 (E_RNA) where: Base-Base interactions energy: -257.886 where: short stacking energy: -112.718 Base-Backbone interact. energy: -0.002 local terms energy: -107.438290 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -16.995 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: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -289.082111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.082111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.082111 (E_RNA) where: Base-Base interactions energy: -188.001 where: short stacking energy: -75.072 Base-Backbone interact. energy: -0.385 local terms energy: -100.696566 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -289.314013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.314013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.314013 (E_RNA) where: Base-Base interactions energy: -198.577 where: short stacking energy: -72.558 Base-Backbone interact. energy: -1.225 local terms energy: -89.512345 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -138.065641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.065641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.065641 (E_RNA) where: Base-Base interactions energy: -57.192 where: short stacking energy: -44.574 Base-Backbone interact. energy: -0.320 local terms energy: -80.553155 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -11.648 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: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -114.383418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.383418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.383418 (E_RNA) where: Base-Base interactions energy: -51.340 where: short stacking energy: -38.040 Base-Backbone interact. energy: -0.173 local terms energy: -62.870591 where: bonds (distance) C4'-P energy: -6.148 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -101.715149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.715149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.715149 (E_RNA) where: Base-Base interactions energy: -32.586 where: short stacking energy: -31.897 Base-Backbone interact. energy: 0.137 local terms energy: -69.266836 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -5.581 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: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -387.964261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.964261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.964261 (E_RNA) where: Base-Base interactions energy: -270.767 where: short stacking energy: -118.235 Base-Backbone interact. energy: -0.001 local terms energy: -117.196642 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -32.542 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: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -379.108047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.108047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.108047 (E_RNA) where: Base-Base interactions energy: -258.373 where: short stacking energy: -114.699 Base-Backbone interact. energy: -0.325 local terms energy: -120.410338 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -378.549823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.549823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.549823 (E_RNA) where: Base-Base interactions energy: -252.477 where: short stacking energy: -114.337 Base-Backbone interact. energy: -0.021 local terms energy: -126.051629 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -19.568 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: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -381.019996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.019996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.019996 (E_RNA) where: Base-Base interactions energy: -256.383 where: short stacking energy: -115.115 Base-Backbone interact. energy: -0.519 local terms energy: -124.118374 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -334.265149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.265149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.265149 (E_RNA) where: Base-Base interactions energy: -230.744 where: short stacking energy: -104.453 Base-Backbone interact. energy: -0.004 local terms energy: -103.516730 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -13.031 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: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -299.421624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.421624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.421624 (E_RNA) where: Base-Base interactions energy: -204.166 where: short stacking energy: -78.335 Base-Backbone interact. energy: -0.707 local terms energy: -94.548569 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -303.958524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.958524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.958524 (E_RNA) where: Base-Base interactions energy: -197.740 where: short stacking energy: -89.341 Base-Backbone interact. energy: -0.010 local terms energy: -106.208771 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -123.980292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.980292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.980292 (E_RNA) where: Base-Base interactions energy: -44.512 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.940 local terms energy: -78.528023 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: 1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -107.062151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.062151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.062151 (E_RNA) where: Base-Base interactions energy: -44.226 where: short stacking energy: -33.043 Base-Backbone interact. energy: -0.251 local terms energy: -62.585076 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -116.135567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.135567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.135567 (E_RNA) where: Base-Base interactions energy: -42.812 where: short stacking energy: -42.569 Base-Backbone interact. energy: -0.214 local terms energy: -73.110185 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -390.003243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.003243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.003243 (E_RNA) where: Base-Base interactions energy: -261.877 where: short stacking energy: -112.691 Base-Backbone interact. energy: -0.126 local terms energy: -128.000960 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -34.987 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: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -389.565047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.565047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.565047 (E_RNA) where: Base-Base interactions energy: -265.533 where: short stacking energy: -115.022 Base-Backbone interact. energy: -0.007 local terms energy: -124.025164 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -385.068301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.068301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.068301 (E_RNA) where: Base-Base interactions energy: -270.497 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.761 local terms energy: -113.809947 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -387.969451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.969451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.969451 (E_RNA) where: Base-Base interactions energy: -266.768 where: short stacking energy: -124.460 Base-Backbone interact. energy: -0.004 local terms energy: -121.197404 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -335.645973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.645973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.645973 (E_RNA) where: Base-Base interactions energy: -232.503 where: short stacking energy: -92.264 Base-Backbone interact. energy: -0.380 local terms energy: -102.762926 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -320.324655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.324655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.324655 (E_RNA) where: Base-Base interactions energy: -214.919 where: short stacking energy: -93.899 Base-Backbone interact. energy: -0.128 local terms energy: -105.277984 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -30.967 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: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -302.863888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.863888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.863888 (E_RNA) where: Base-Base interactions energy: -200.060 where: short stacking energy: -91.302 Base-Backbone interact. energy: -0.497 local terms energy: -102.306784 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -132.906043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.906043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.906043 (E_RNA) where: Base-Base interactions energy: -61.539 where: short stacking energy: -36.439 Base-Backbone interact. energy: 0.982 local terms energy: -72.349748 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -2.377 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: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -107.828148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.828148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.828148 (E_RNA) where: Base-Base interactions energy: -32.468 where: short stacking energy: -30.910 Base-Backbone interact. energy: -0.380 local terms energy: -74.979957 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -3.443 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: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -103.972644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.972644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.972644 (E_RNA) where: Base-Base interactions energy: -24.052 where: short stacking energy: -22.116 Base-Backbone interact. energy: 0.199 local terms energy: -80.120159 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -403.130545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.130545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.130545 (E_RNA) where: Base-Base interactions energy: -270.814 where: short stacking energy: -121.095 Base-Backbone interact. energy: -0.012 local terms energy: -132.304235 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -388.781727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.781727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.781727 (E_RNA) where: Base-Base interactions energy: -262.639 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.106 local terms energy: -126.036392 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -34.839 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: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -377.432088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.432088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.432088 (E_RNA) where: Base-Base interactions energy: -254.321 where: short stacking energy: -112.404 Base-Backbone interact. energy: -0.387 local terms energy: -122.723904 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -35.839 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: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -365.456368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.456368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.456368 (E_RNA) where: Base-Base interactions energy: -241.126 where: short stacking energy: -104.554 Base-Backbone interact. energy: -0.775 local terms energy: -123.555368 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -36.814 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -328.016673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.016673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.016673 (E_RNA) where: Base-Base interactions energy: -226.599 where: short stacking energy: -93.266 Base-Backbone interact. energy: -0.248 local terms energy: -101.169934 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -312.858774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.858774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.858774 (E_RNA) where: Base-Base interactions energy: -211.617 where: short stacking energy: -81.215 Base-Backbone interact. energy: -0.315 local terms energy: -100.926698 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -312.255007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.255007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.255007 (E_RNA) where: Base-Base interactions energy: -208.607 where: short stacking energy: -71.906 Base-Backbone interact. energy: -0.119 local terms energy: -103.529085 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -15.547 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: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -121.577834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.577834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.577834 (E_RNA) where: Base-Base interactions energy: -48.166 where: short stacking energy: -43.354 Base-Backbone interact. energy: -0.225 local terms energy: -73.187034 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -124.368153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.368153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.368153 (E_RNA) where: Base-Base interactions energy: -58.843 where: short stacking energy: -33.922 Base-Backbone interact. energy: -1.163 local terms energy: -64.362089 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -111.157780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.157780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.157780 (E_RNA) where: Base-Base interactions energy: -34.176 where: short stacking energy: -27.324 Base-Backbone interact. energy: 1.159 local terms energy: -78.140542 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -395.500622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.500622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.500622 (E_RNA) where: Base-Base interactions energy: -263.225 where: short stacking energy: -116.189 Base-Backbone interact. energy: -0.041 local terms energy: -132.234870 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -381.871708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.871708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.871708 (E_RNA) where: Base-Base interactions energy: -251.353 where: short stacking energy: -112.414 Base-Backbone interact. energy: -1.219 local terms energy: -129.299084 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -34.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -378.059941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.059941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.059941 (E_RNA) where: Base-Base interactions energy: -263.680 where: short stacking energy: -118.977 Base-Backbone interact. energy: -0.255 local terms energy: -114.125594 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -32.530 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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -376.414856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.414856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.414856 (E_RNA) where: Base-Base interactions energy: -260.525 where: short stacking energy: -119.150 Base-Backbone interact. energy: -0.157 local terms energy: -115.732795 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -319.973126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.973126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.973126 (E_RNA) where: Base-Base interactions energy: -221.942 where: short stacking energy: -83.074 Base-Backbone interact. energy: -0.420 local terms energy: -97.610987 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -19.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -312.858981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.858981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.858981 (E_RNA) where: Base-Base interactions energy: -213.710 where: short stacking energy: -86.819 Base-Backbone interact. energy: -1.481 local terms energy: -97.668370 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -317.192179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.192179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.192179 (E_RNA) where: Base-Base interactions energy: -213.320 where: short stacking energy: -92.756 Base-Backbone interact. energy: -0.004 local terms energy: -103.867237 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -30.195 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: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -110.788151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.788151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.788151 (E_RNA) where: Base-Base interactions energy: -43.452 where: short stacking energy: -33.099 Base-Backbone interact. energy: 2.524 local terms energy: -69.860087 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: 2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -125.902632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.902632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.902632 (E_RNA) where: Base-Base interactions energy: -46.173 where: short stacking energy: -44.554 Base-Backbone interact. energy: -0.159 local terms energy: -79.570237 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -5.618 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: 180 Temperature: 1.350000 Total energy: -111.272581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.272581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.272581 (E_RNA) where: Base-Base interactions energy: -44.005 where: short stacking energy: -38.959 Base-Backbone interact. energy: 1.372 local terms energy: -68.639124 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -404.327621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.327621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.327621 (E_RNA) where: Base-Base interactions energy: -270.144 where: short stacking energy: -124.056 Base-Backbone interact. energy: -0.375 local terms energy: -133.807998 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -18.131 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: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -394.527162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.527162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.527162 (E_RNA) where: Base-Base interactions energy: -267.059 where: short stacking energy: -125.337 Base-Backbone interact. energy: -0.500 local terms energy: -126.968136 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -38.218 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: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -382.374318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.374318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.374318 (E_RNA) where: Base-Base interactions energy: -257.338 where: short stacking energy: -116.198 Base-Backbone interact. energy: -1.780 local terms energy: -123.256883 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -36.782 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: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -362.333625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.333625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.333625 (E_RNA) where: Base-Base interactions energy: -247.055 where: short stacking energy: -111.905 Base-Backbone interact. energy: -0.328 local terms energy: -114.950466 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -339.246114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.246114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.246114 (E_RNA) where: Base-Base interactions energy: -223.748 where: short stacking energy: -91.420 Base-Backbone interact. energy: -0.010 local terms energy: -115.488264 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -18.703 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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -324.867206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.867206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.867206 (E_RNA) where: Base-Base interactions energy: -218.692 where: short stacking energy: -82.066 Base-Backbone interact. energy: -0.807 local terms energy: -105.368126 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -15.100 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: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -323.439435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.439435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.439435 (E_RNA) where: Base-Base interactions energy: -221.073 where: short stacking energy: -89.099 Base-Backbone interact. energy: -0.096 local terms energy: -102.270315 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -114.878810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.878810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.878810 (E_RNA) where: Base-Base interactions energy: -48.033 where: short stacking energy: -41.404 Base-Backbone interact. energy: -0.079 local terms energy: -66.766531 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -142.716043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.716043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.716043 (E_RNA) where: Base-Base interactions energy: -60.882 where: short stacking energy: -54.648 Base-Backbone interact. energy: -0.113 local terms energy: -81.721315 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -107.124823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.124823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.124823 (E_RNA) where: Base-Base interactions energy: -41.018 where: short stacking energy: -31.465 Base-Backbone interact. energy: -0.264 local terms energy: -65.843035 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -401.489844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.489844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.489844 (E_RNA) where: Base-Base interactions energy: -268.611 where: short stacking energy: -119.350 Base-Backbone interact. energy: 0.756 local terms energy: -133.635366 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -392.443496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.443496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.443496 (E_RNA) where: Base-Base interactions energy: -268.406 where: short stacking energy: -121.433 Base-Backbone interact. energy: -1.534 local terms energy: -122.503386 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -380.001164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.001164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.001164 (E_RNA) where: Base-Base interactions energy: -260.570 where: short stacking energy: -115.850 Base-Backbone interact. energy: -0.299 local terms energy: -119.132074 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -34.380 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: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -362.163240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.163240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.163240 (E_RNA) where: Base-Base interactions energy: -251.267 where: short stacking energy: -98.939 Base-Backbone interact. energy: -0.226 local terms energy: -110.670454 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -329.786619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.786619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.786619 (E_RNA) where: Base-Base interactions energy: -223.396 where: short stacking energy: -93.296 Base-Backbone interact. energy: -0.066 local terms energy: -106.324232 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -327.736371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.736371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.736371 (E_RNA) where: Base-Base interactions energy: -224.183 where: short stacking energy: -102.509 Base-Backbone interact. energy: 0.396 local terms energy: -103.950037 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -302.153425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.153425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.153425 (E_RNA) where: Base-Base interactions energy: -201.482 where: short stacking energy: -87.793 Base-Backbone interact. energy: -0.030 local terms energy: -100.641779 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -114.385463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.385463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.385463 (E_RNA) where: Base-Base interactions energy: -35.800 where: short stacking energy: -35.224 Base-Backbone interact. energy: -0.221 local terms energy: -78.364463 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -117.792869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.792869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.792869 (E_RNA) where: Base-Base interactions energy: -49.383 where: short stacking energy: -30.446 Base-Backbone interact. energy: -0.583 local terms energy: -67.826620 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -106.967054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.967054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.967054 (E_RNA) where: Base-Base interactions energy: -43.101 where: short stacking energy: -36.418 Base-Backbone interact. energy: -0.108 local terms energy: -63.757955 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -397.057238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.057238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.057238 (E_RNA) where: Base-Base interactions energy: -265.741 where: short stacking energy: -119.238 Base-Backbone interact. energy: -0.006 local terms energy: -131.310262 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -380.881998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.881998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.881998 (E_RNA) where: Base-Base interactions energy: -258.866 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.802 local terms energy: -121.213986 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -34.100 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: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -373.949146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.949146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.949146 (E_RNA) where: Base-Base interactions energy: -240.936 where: short stacking energy: -112.931 Base-Backbone interact. energy: -0.056 local terms energy: -132.957507 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -21.726 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: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -373.757068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.757068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.757068 (E_RNA) where: Base-Base interactions energy: -255.631 where: short stacking energy: -111.772 Base-Backbone interact. energy: -0.092 local terms energy: -118.034660 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -323.958347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.958347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.958347 (E_RNA) where: Base-Base interactions energy: -228.762 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.098 local terms energy: -95.097849 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -316.664811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.664811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.664811 (E_RNA) where: Base-Base interactions energy: -212.419 where: short stacking energy: -90.097 Base-Backbone interact. energy: -0.181 local terms energy: -104.065220 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -26.245 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: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -309.385328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.385328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.385328 (E_RNA) where: Base-Base interactions energy: -205.331 where: short stacking energy: -80.931 Base-Backbone interact. energy: -0.724 local terms energy: -103.330201 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -26.775 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -120.169301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.169301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.169301 (E_RNA) where: Base-Base interactions energy: -56.770 where: short stacking energy: -44.394 Base-Backbone interact. energy: 0.672 local terms energy: -64.070584 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -122.562486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.562486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.562486 (E_RNA) where: Base-Base interactions energy: -48.820 where: short stacking energy: -37.445 Base-Backbone interact. energy: -0.523 local terms energy: -73.220251 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -14.991 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: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -118.745838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.745838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.745838 (E_RNA) where: Base-Base interactions energy: -54.953 where: short stacking energy: -42.012 Base-Backbone interact. energy: -0.554 local terms energy: -63.238451 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: 0.837 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -394.337761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.337761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.337761 (E_RNA) where: Base-Base interactions energy: -267.717 where: short stacking energy: -123.273 Base-Backbone interact. energy: -0.046 local terms energy: -126.574205 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -383.060750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.060750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.060750 (E_RNA) where: Base-Base interactions energy: -259.318 where: short stacking energy: -120.463 Base-Backbone interact. energy: 1.138 local terms energy: -124.881089 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -39.102 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: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -382.316612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.316612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.316612 (E_RNA) where: Base-Base interactions energy: -258.061 where: short stacking energy: -119.582 Base-Backbone interact. energy: -0.011 local terms energy: -124.244895 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -363.777055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.777055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.777055 (E_RNA) where: Base-Base interactions energy: -252.132 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.478 local terms energy: -111.166611 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -14.157 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: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -325.228439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.228439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.228439 (E_RNA) where: Base-Base interactions energy: -230.894 where: short stacking energy: -91.912 Base-Backbone interact. energy: -0.067 local terms energy: -94.268019 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -323.124196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.124196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.124196 (E_RNA) where: Base-Base interactions energy: -216.817 where: short stacking energy: -95.566 Base-Backbone interact. energy: -1.500 local terms energy: -104.807318 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -310.598665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.598665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.598665 (E_RNA) where: Base-Base interactions energy: -202.796 where: short stacking energy: -84.782 Base-Backbone interact. energy: 0.212 local terms energy: -108.014636 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -30.046 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: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -126.816699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.816699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.816699 (E_RNA) where: Base-Base interactions energy: -56.271 where: short stacking energy: -35.914 Base-Backbone interact. energy: -0.673 local terms energy: -69.872995 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: 1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -115.956169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.956169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.956169 (E_RNA) where: Base-Base interactions energy: -41.840 where: short stacking energy: -36.907 Base-Backbone interact. energy: 1.029 local terms energy: -75.145794 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -5.571 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: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -114.079404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.079404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.079404 (E_RNA) where: Base-Base interactions energy: -40.826 where: short stacking energy: -38.047 Base-Backbone interact. energy: -0.067 local terms energy: -73.186234 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -6.622 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: 185 Temperature: 0.900000 Total energy: -394.037970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.037970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.037970 (E_RNA) where: Base-Base interactions energy: -262.194 where: short stacking energy: -112.998 Base-Backbone interact. energy: -0.093 local terms energy: -131.750578 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -382.120698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.120698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.120698 (E_RNA) where: Base-Base interactions energy: -257.743 where: short stacking energy: -113.418 Base-Backbone interact. energy: -0.000 local terms energy: -124.377248 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -33.403 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: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -384.118016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.118016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.118016 (E_RNA) where: Base-Base interactions energy: -269.758 where: short stacking energy: -117.537 Base-Backbone interact. energy: -0.418 local terms energy: -113.942509 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -373.909109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.909109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.909109 (E_RNA) where: Base-Base interactions energy: -253.437 where: short stacking energy: -111.993 Base-Backbone interact. energy: -0.022 local terms energy: -120.450952 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -35.221 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: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -326.364523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.364523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.364523 (E_RNA) where: Base-Base interactions energy: -219.171 where: short stacking energy: -88.776 Base-Backbone interact. energy: -0.173 local terms energy: -107.020881 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -330.654064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.654064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.654064 (E_RNA) where: Base-Base interactions energy: -218.119 where: short stacking energy: -96.384 Base-Backbone interact. energy: -0.029 local terms energy: -112.506064 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -27.652 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: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -329.460551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.460551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.460551 (E_RNA) where: Base-Base interactions energy: -229.641 where: short stacking energy: -91.440 Base-Backbone interact. energy: -0.290 local terms energy: -99.529635 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -26.193 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: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -126.714710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.714710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.714710 (E_RNA) where: Base-Base interactions energy: -54.817 where: short stacking energy: -40.669 Base-Backbone interact. energy: -0.195 local terms energy: -71.703289 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -123.521020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.521020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.521020 (E_RNA) where: Base-Base interactions energy: -54.838 where: short stacking energy: -36.539 Base-Backbone interact. energy: 1.164 local terms energy: -69.847813 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -118.769887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.769887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.769887 (E_RNA) where: Base-Base interactions energy: -49.264 where: short stacking energy: -46.411 Base-Backbone interact. energy: -0.248 local terms energy: -69.257606 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -388.662733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.662733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.662733 (E_RNA) where: Base-Base interactions energy: -262.275 where: short stacking energy: -117.164 Base-Backbone interact. energy: -1.317 local terms energy: -125.069785 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -387.958967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.958967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.958967 (E_RNA) where: Base-Base interactions energy: -267.494 where: short stacking energy: -119.309 Base-Backbone interact. energy: -0.006 local terms energy: -120.458857 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -386.819832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.819832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.819832 (E_RNA) where: Base-Base interactions energy: -264.042 where: short stacking energy: -119.334 Base-Backbone interact. energy: -0.313 local terms energy: -122.465124 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -36.813 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: 186 Temperature: 1.050000 Total energy: -366.928878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.928878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.928878 (E_RNA) where: Base-Base interactions energy: -244.365 where: short stacking energy: -112.925 Base-Backbone interact. energy: -0.652 local terms energy: -121.911050 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -33.356 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: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -330.994091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.994091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.994091 (E_RNA) where: Base-Base interactions energy: -232.001 where: short stacking energy: -87.905 Base-Backbone interact. energy: -0.182 local terms energy: -98.810854 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -23.944 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: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -320.695593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.695593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.695593 (E_RNA) where: Base-Base interactions energy: -221.099 where: short stacking energy: -91.219 Base-Backbone interact. energy: -0.643 local terms energy: -98.953548 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -306.960004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.960004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.960004 (E_RNA) where: Base-Base interactions energy: -221.307 where: short stacking energy: -84.043 Base-Backbone interact. energy: 1.656 local terms energy: -87.308850 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -144.759643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.759643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.759643 (E_RNA) where: Base-Base interactions energy: -62.637 where: short stacking energy: -35.221 Base-Backbone interact. energy: -0.890 local terms energy: -81.232627 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -11.347 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: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -122.504018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.504018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.504018 (E_RNA) where: Base-Base interactions energy: -49.893 where: short stacking energy: -39.235 Base-Backbone interact. energy: -2.317 local terms energy: -70.293177 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -111.895015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.895015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.895015 (E_RNA) where: Base-Base interactions energy: -43.838 where: short stacking energy: -27.074 Base-Backbone interact. energy: 0.684 local terms energy: -68.740988 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: 1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -389.870990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.870990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.870990 (E_RNA) where: Base-Base interactions energy: -264.704 where: short stacking energy: -118.984 Base-Backbone interact. energy: -0.053 local terms energy: -125.114465 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -19.605 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: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -386.063610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.063610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.063610 (E_RNA) where: Base-Base interactions energy: -264.193 where: short stacking energy: -120.045 Base-Backbone interact. energy: -0.377 local terms energy: -121.493350 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -16.478 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: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -377.206484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.206484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.206484 (E_RNA) where: Base-Base interactions energy: -260.919 where: short stacking energy: -114.214 Base-Backbone interact. energy: -0.001 local terms energy: -116.286113 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -372.829022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.829022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.829022 (E_RNA) where: Base-Base interactions energy: -255.943 where: short stacking energy: -116.015 Base-Backbone interact. energy: -0.110 local terms energy: -116.775205 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -318.485804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.485804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.485804 (E_RNA) where: Base-Base interactions energy: -221.205 where: short stacking energy: -91.062 Base-Backbone interact. energy: -1.453 local terms energy: -95.827748 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -319.070857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.070857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.070857 (E_RNA) where: Base-Base interactions energy: -210.682 where: short stacking energy: -86.976 Base-Backbone interact. energy: 0.073 local terms energy: -108.462088 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -24.228 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: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -319.374855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.374855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.374855 (E_RNA) where: Base-Base interactions energy: -213.580 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.012 local terms energy: -105.782218 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -124.363180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.363180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.363180 (E_RNA) where: Base-Base interactions energy: -45.650 where: short stacking energy: -31.810 Base-Backbone interact. energy: -0.516 local terms energy: -78.197361 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -115.914230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.914230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.914230 (E_RNA) where: Base-Base interactions energy: -37.522 where: short stacking energy: -23.564 Base-Backbone interact. energy: -0.660 local terms energy: -77.732079 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -104.156870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.156870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.156870 (E_RNA) where: Base-Base interactions energy: -33.340 where: short stacking energy: -25.068 Base-Backbone interact. energy: -0.223 local terms energy: -70.594576 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: 6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -388.119850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.119850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.119850 (E_RNA) where: Base-Base interactions energy: -258.351 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.039 local terms energy: -129.729568 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -17.907 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: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -384.583777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.583777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.583777 (E_RNA) where: Base-Base interactions energy: -266.013 where: short stacking energy: -120.134 Base-Backbone interact. energy: -0.001 local terms energy: -118.569824 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -383.656568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.656568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.656568 (E_RNA) where: Base-Base interactions energy: -264.005 where: short stacking energy: -126.035 Base-Backbone interact. energy: -0.041 local terms energy: -119.609979 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -16.268 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: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -367.577172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.577172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.577172 (E_RNA) where: Base-Base interactions energy: -253.716 where: short stacking energy: -113.465 Base-Backbone interact. energy: 0.386 local terms energy: -114.247378 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -341.239811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.239811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.239811 (E_RNA) where: Base-Base interactions energy: -238.408 where: short stacking energy: -91.365 Base-Backbone interact. energy: -1.001 local terms energy: -101.831157 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -24.725 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: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -322.117222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.117222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.117222 (E_RNA) where: Base-Base interactions energy: -213.993 where: short stacking energy: -95.113 Base-Backbone interact. energy: 0.488 local terms energy: -108.612142 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -284.107234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.107234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.107234 (E_RNA) where: Base-Base interactions energy: -186.915 where: short stacking energy: -70.946 Base-Backbone interact. energy: -1.062 local terms energy: -96.129867 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -119.465171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.465171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.465171 (E_RNA) where: Base-Base interactions energy: -44.961 where: short stacking energy: -44.961 Base-Backbone interact. energy: -0.036 local terms energy: -74.467716 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -6.442 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: 188 Temperature: 1.300000 Total energy: -109.544989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.544989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.544989 (E_RNA) where: Base-Base interactions energy: -37.109 where: short stacking energy: -34.928 Base-Backbone interact. energy: -0.079 local terms energy: -72.356847 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -98.540094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.540094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.540094 (E_RNA) where: Base-Base interactions energy: -33.609 where: short stacking energy: -31.205 Base-Backbone interact. energy: -0.743 local terms energy: -64.188103 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -393.674450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.674450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.674450 (E_RNA) where: Base-Base interactions energy: -265.817 where: short stacking energy: -119.834 Base-Backbone interact. energy: 0.400 local terms energy: -128.257238 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -38.832 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: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -371.131989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.131989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.131989 (E_RNA) where: Base-Base interactions energy: -256.929 where: short stacking energy: -111.520 Base-Backbone interact. energy: -0.001 local terms energy: -114.201352 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -14.234 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: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -373.115599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.115599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.115599 (E_RNA) where: Base-Base interactions energy: -253.447 where: short stacking energy: -124.358 Base-Backbone interact. energy: -0.005 local terms energy: -119.663830 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -351.484130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.484130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.484130 (E_RNA) where: Base-Base interactions energy: -237.055 where: short stacking energy: -103.241 Base-Backbone interact. energy: -0.163 local terms energy: -114.266221 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -31.295 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: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -364.947758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.947758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.947758 (E_RNA) where: Base-Base interactions energy: -247.235 where: short stacking energy: -111.732 Base-Backbone interact. energy: -0.031 local terms energy: -117.681098 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -321.079333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.079333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.079333 (E_RNA) where: Base-Base interactions energy: -220.786 where: short stacking energy: -86.883 Base-Backbone interact. energy: -0.051 local terms energy: -100.241919 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -321.506310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.506310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.506310 (E_RNA) where: Base-Base interactions energy: -223.426 where: short stacking energy: -85.410 Base-Backbone interact. energy: -0.181 local terms energy: -97.899750 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -26.235 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: 189 Temperature: 1.250000 Total energy: -118.381322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.381322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.381322 (E_RNA) where: Base-Base interactions energy: -40.230 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.439 local terms energy: -77.712513 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -14.576 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: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -113.700401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.700401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.700401 (E_RNA) where: Base-Base interactions energy: -52.574 where: short stacking energy: -33.856 Base-Backbone interact. energy: 0.574 local terms energy: -61.700307 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -6.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -111.329541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.329541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.329541 (E_RNA) where: Base-Base interactions energy: -46.747 where: short stacking energy: -36.141 Base-Backbone interact. energy: -0.667 local terms energy: -63.916185 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -7.402 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: 190 Temperature: 0.900000 Total energy: -396.422728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.422728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.422728 (E_RNA) where: Base-Base interactions energy: -267.531 where: short stacking energy: -117.682 Base-Backbone interact. energy: -0.055 local terms energy: -128.836832 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -20.645 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: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -385.583112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.583112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.583112 (E_RNA) where: Base-Base interactions energy: -262.553 where: short stacking energy: -110.624 Base-Backbone interact. energy: -0.001 local terms energy: -123.029026 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -385.088018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.088018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.088018 (E_RNA) where: Base-Base interactions energy: -264.745 where: short stacking energy: -124.098 Base-Backbone interact. energy: -0.001 local terms energy: -120.342510 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -346.604480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.604480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.604480 (E_RNA) where: Base-Base interactions energy: -234.308 where: short stacking energy: -100.333 Base-Backbone interact. energy: -0.674 local terms energy: -111.621601 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -367.157738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.157738 (E_RNA) where: Base-Base interactions energy: -256.895 where: short stacking energy: -108.827 Base-Backbone interact. energy: -0.093 local terms energy: -110.168822 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -30.424 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: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -317.935793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.935793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.935793 (E_RNA) where: Base-Base interactions energy: -224.354 where: short stacking energy: -83.061 Base-Backbone interact. energy: -0.100 local terms energy: -93.481663 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -319.402977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.402977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.402977 (E_RNA) where: Base-Base interactions energy: -220.291 where: short stacking energy: -87.587 Base-Backbone interact. energy: -1.054 local terms energy: -98.057975 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -28.921 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: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -123.436435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.436435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.436435 (E_RNA) where: Base-Base interactions energy: -41.859 where: short stacking energy: -41.038 Base-Backbone interact. energy: -0.370 local terms energy: -81.208280 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -111.218585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.218585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.218585 (E_RNA) where: Base-Base interactions energy: -42.653 where: short stacking energy: -34.479 Base-Backbone interact. energy: 0.409 local terms energy: -68.974370 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: 0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -111.289332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.289332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.289332 (E_RNA) where: Base-Base interactions energy: -49.763 where: short stacking energy: -34.874 Base-Backbone interact. energy: 0.006 local terms energy: -61.532332 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: 3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -383.956459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.956459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.956459 (E_RNA) where: Base-Base interactions energy: -258.569 where: short stacking energy: -109.482 Base-Backbone interact. energy: -0.300 local terms energy: -125.086971 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -381.290882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.290882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.290882 (E_RNA) where: Base-Base interactions energy: -250.855 where: short stacking energy: -113.614 Base-Backbone interact. energy: -0.016 local terms energy: -130.419424 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -37.060 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: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -391.841667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.841667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.841667 (E_RNA) where: Base-Base interactions energy: -267.010 where: short stacking energy: -114.769 Base-Backbone interact. energy: -0.122 local terms energy: -124.709023 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -369.203932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.203932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.203932 (E_RNA) where: Base-Base interactions energy: -249.927 where: short stacking energy: -109.533 Base-Backbone interact. energy: 0.584 local terms energy: -119.861058 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -344.700731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.700731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.700731 (E_RNA) where: Base-Base interactions energy: -226.919 where: short stacking energy: -96.116 Base-Backbone interact. energy: -0.074 local terms energy: -117.708165 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -324.662867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.662867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.662867 (E_RNA) where: Base-Base interactions energy: -223.230 where: short stacking energy: -83.835 Base-Backbone interact. energy: -0.181 local terms energy: -101.251522 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -19.084 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: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -311.796548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.796548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.796548 (E_RNA) where: Base-Base interactions energy: -210.004 where: short stacking energy: -81.398 Base-Backbone interact. energy: -1.132 local terms energy: -100.660315 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -129.876999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.876999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.876999 (E_RNA) where: Base-Base interactions energy: -53.187 where: short stacking energy: -47.228 Base-Backbone interact. energy: 4.990 local terms energy: -81.679857 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -116.932013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.932013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.932013 (E_RNA) where: Base-Base interactions energy: -42.331 where: short stacking energy: -21.595 Base-Backbone interact. energy: -0.629 local terms energy: -73.971974 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -4.127 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: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -108.566817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.566817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.566817 (E_RNA) where: Base-Base interactions energy: -56.814 where: short stacking energy: -43.218 Base-Backbone interact. energy: 0.684 local terms energy: -52.436603 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: 1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -391.055645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.055645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.055645 (E_RNA) where: Base-Base interactions energy: -272.381 where: short stacking energy: -123.036 Base-Backbone interact. energy: -0.923 local terms energy: -117.751055 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -384.369172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.369172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.369172 (E_RNA) where: Base-Base interactions energy: -261.341 where: short stacking energy: -119.323 Base-Backbone interact. energy: 1.046 local terms energy: -124.074347 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -384.487317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.487317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.487317 (E_RNA) where: Base-Base interactions energy: -257.027 where: short stacking energy: -122.364 Base-Backbone interact. energy: -0.641 local terms energy: -126.820140 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -37.389 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -366.697787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.697787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.697787 (E_RNA) where: Base-Base interactions energy: -248.136 where: short stacking energy: -110.521 Base-Backbone interact. energy: -0.549 local terms energy: -118.012159 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -331.541821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.541821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.541821 (E_RNA) where: Base-Base interactions energy: -230.255 where: short stacking energy: -88.970 Base-Backbone interact. energy: -1.197 local terms energy: -100.089157 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -326.737105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.737105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.737105 (E_RNA) where: Base-Base interactions energy: -224.966 where: short stacking energy: -95.683 Base-Backbone interact. energy: -0.662 local terms energy: -101.109474 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -306.694111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.694111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.694111 (E_RNA) where: Base-Base interactions energy: -220.551 where: short stacking energy: -89.638 Base-Backbone interact. energy: -1.000 local terms energy: -85.142883 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -142.967599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.967599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.967599 (E_RNA) where: Base-Base interactions energy: -59.263 where: short stacking energy: -55.190 Base-Backbone interact. energy: 0.068 local terms energy: -83.772772 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -105.234129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.234129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.234129 (E_RNA) where: Base-Base interactions energy: -31.929 where: short stacking energy: -31.343 Base-Backbone interact. energy: 0.440 local terms energy: -73.745192 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -116.766062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.766062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.766062 (E_RNA) where: Base-Base interactions energy: -42.795 where: short stacking energy: -39.703 Base-Backbone interact. energy: 0.092 local terms energy: -74.063643 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -400.514855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.514855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.514855 (E_RNA) where: Base-Base interactions energy: -268.903 where: short stacking energy: -128.002 Base-Backbone interact. energy: -0.006 local terms energy: -131.606537 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -39.206 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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -377.130083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.130083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.130083 (E_RNA) where: Base-Base interactions energy: -251.634 where: short stacking energy: -110.480 Base-Backbone interact. energy: -0.167 local terms energy: -125.328204 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -375.801117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.801117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.801117 (E_RNA) where: Base-Base interactions energy: -257.427 where: short stacking energy: -112.833 Base-Backbone interact. energy: -1.172 local terms energy: -117.202083 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -35.874 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -368.049668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.049668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.049668 (E_RNA) where: Base-Base interactions energy: -250.269 where: short stacking energy: -114.400 Base-Backbone interact. energy: -0.270 local terms energy: -117.510813 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -333.351486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.351486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.351486 (E_RNA) where: Base-Base interactions energy: -223.346 where: short stacking energy: -87.155 Base-Backbone interact. energy: -0.187 local terms energy: -109.817760 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -303.760163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.760163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.760163 (E_RNA) where: Base-Base interactions energy: -212.644 where: short stacking energy: -82.665 Base-Backbone interact. energy: -0.293 local terms energy: -90.823021 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -309.025391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.025391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.025391 (E_RNA) where: Base-Base interactions energy: -214.503 where: short stacking energy: -91.788 Base-Backbone interact. energy: -0.128 local terms energy: -94.393500 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -131.718733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.718733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.718733 (E_RNA) where: Base-Base interactions energy: -50.565 where: short stacking energy: -42.806 Base-Backbone interact. energy: -0.304 local terms energy: -80.850056 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -117.595346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.595346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.595346 (E_RNA) where: Base-Base interactions energy: -43.642 where: short stacking energy: -33.361 Base-Backbone interact. energy: -0.589 local terms energy: -73.363915 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -8.736 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: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -117.649888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.649888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.649888 (E_RNA) where: Base-Base interactions energy: -44.078 where: short stacking energy: -35.948 Base-Backbone interact. energy: 0.159 local terms energy: -73.731454 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -394.267312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.267312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.267312 (E_RNA) where: Base-Base interactions energy: -262.901 where: short stacking energy: -120.119 Base-Backbone interact. energy: -0.617 local terms energy: -130.748709 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -37.990 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -384.685139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.685139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.685139 (E_RNA) where: Base-Base interactions energy: -259.113 where: short stacking energy: -116.943 Base-Backbone interact. energy: -1.308 local terms energy: -124.264190 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -37.200 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: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -386.017277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.017277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.017277 (E_RNA) where: Base-Base interactions energy: -265.134 where: short stacking energy: -118.758 Base-Backbone interact. energy: 0.081 local terms energy: -120.963882 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -374.482553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.482553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.482553 (E_RNA) where: Base-Base interactions energy: -253.075 where: short stacking energy: -109.797 Base-Backbone interact. energy: -0.047 local terms energy: -121.360899 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -32.940 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: 194 Temperature: 1.100000 Total energy: -308.379450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.379450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.379450 (E_RNA) where: Base-Base interactions energy: -210.990 where: short stacking energy: -75.850 Base-Backbone interact. energy: -0.074 local terms energy: -97.315193 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -307.837518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.837518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.837518 (E_RNA) where: Base-Base interactions energy: -211.247 where: short stacking energy: -86.428 Base-Backbone interact. energy: 0.082 local terms energy: -96.673266 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -330.351694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.351694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.351694 (E_RNA) where: Base-Base interactions energy: -226.075 where: short stacking energy: -100.177 Base-Backbone interact. energy: -0.053 local terms energy: -104.223459 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -116.705431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.705431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.705431 (E_RNA) where: Base-Base interactions energy: -46.918 where: short stacking energy: -45.853 Base-Backbone interact. energy: -0.320 local terms energy: -69.467858 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -117.063429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.063429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.063429 (E_RNA) where: Base-Base interactions energy: -48.900 where: short stacking energy: -33.633 Base-Backbone interact. energy: -0.316 local terms energy: -67.847851 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -109.416413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.416413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.416413 (E_RNA) where: Base-Base interactions energy: -39.904 where: short stacking energy: -26.837 Base-Backbone interact. energy: 0.637 local terms energy: -70.149390 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: 3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -394.112653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.112653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.112653 (E_RNA) where: Base-Base interactions energy: -264.800 where: short stacking energy: -121.725 Base-Backbone interact. energy: -0.335 local terms energy: -128.978258 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -378.045701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.045701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.045701 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -109.409 Base-Backbone interact. energy: -1.801 local terms energy: -113.855106 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -18.600 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: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -379.094995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.094995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.094995 (E_RNA) where: Base-Base interactions energy: -257.898 where: short stacking energy: -118.120 Base-Backbone interact. energy: -0.056 local terms energy: -121.140939 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -372.540136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.540136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.540136 (E_RNA) where: Base-Base interactions energy: -260.202 where: short stacking energy: -119.398 Base-Backbone interact. energy: 3.516 local terms energy: -115.853846 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -18.768 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: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -323.792643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.792643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.792643 (E_RNA) where: Base-Base interactions energy: -228.084 where: short stacking energy: -93.687 Base-Backbone interact. energy: -0.193 local terms energy: -95.515484 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -324.658670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.658670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.658670 (E_RNA) where: Base-Base interactions energy: -211.593 where: short stacking energy: -85.975 Base-Backbone interact. energy: -0.364 local terms energy: -112.702487 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -292.541852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.541852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.541852 (E_RNA) where: Base-Base interactions energy: -186.901 where: short stacking energy: -78.873 Base-Backbone interact. energy: -0.133 local terms energy: -105.507319 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -123.405413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.405413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.405413 (E_RNA) where: Base-Base interactions energy: -51.294 where: short stacking energy: -47.958 Base-Backbone interact. energy: -0.304 local terms energy: -71.807945 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -121.717551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.717551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.717551 (E_RNA) where: Base-Base interactions energy: -48.841 where: short stacking energy: -42.942 Base-Backbone interact. energy: -0.230 local terms energy: -72.646495 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -112.486885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.486885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.486885 (E_RNA) where: Base-Base interactions energy: -41.093 where: short stacking energy: -35.095 Base-Backbone interact. energy: -0.387 local terms energy: -71.006864 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -385.977962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.977962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.977962 (E_RNA) where: Base-Base interactions energy: -266.113 where: short stacking energy: -118.490 Base-Backbone interact. energy: -0.001 local terms energy: -119.864005 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -32.482 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: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -386.028170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.028170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.028170 (E_RNA) where: Base-Base interactions energy: -265.936 where: short stacking energy: -115.058 Base-Backbone interact. energy: -0.110 local terms energy: -119.981510 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -384.851952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.851952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.851952 (E_RNA) where: Base-Base interactions energy: -262.643 where: short stacking energy: -122.918 Base-Backbone interact. energy: -0.174 local terms energy: -122.035414 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -368.235998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.235998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.235998 (E_RNA) where: Base-Base interactions energy: -261.651 where: short stacking energy: -117.571 Base-Backbone interact. energy: -0.073 local terms energy: -106.511828 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -310.735811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.735811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.735811 (E_RNA) where: Base-Base interactions energy: -210.123 where: short stacking energy: -90.624 Base-Backbone interact. energy: -0.190 local terms energy: -100.422891 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -320.087933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.087933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.087933 (E_RNA) where: Base-Base interactions energy: -230.402 where: short stacking energy: -83.442 Base-Backbone interact. energy: -0.205 local terms energy: -89.481192 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -318.987263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.987263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.987263 (E_RNA) where: Base-Base interactions energy: -216.836 where: short stacking energy: -91.677 Base-Backbone interact. energy: -0.269 local terms energy: -101.881907 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -15.352 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: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -150.721495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.721495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.721495 (E_RNA) where: Base-Base interactions energy: -73.698 where: short stacking energy: -62.365 Base-Backbone interact. energy: -0.099 local terms energy: -76.924502 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -117.290501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.290501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.290501 (E_RNA) where: Base-Base interactions energy: -44.948 where: short stacking energy: -23.395 Base-Backbone interact. energy: -1.584 local terms energy: -70.759140 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: 2.428 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: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -107.141504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.141504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.141504 (E_RNA) where: Base-Base interactions energy: -42.607 where: short stacking energy: -32.436 Base-Backbone interact. energy: -0.528 local terms energy: -64.006260 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -2.412 tors. eta vs tors. theta energy: -3.833 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: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -380.824427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.824427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.824427 (E_RNA) where: Base-Base interactions energy: -259.777 where: short stacking energy: -117.501 Base-Backbone interact. energy: -1.162 local terms energy: -119.885745 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -34.817 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: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -388.115085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.115085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.115085 (E_RNA) where: Base-Base interactions energy: -257.586 where: short stacking energy: -119.402 Base-Backbone interact. energy: -0.001 local terms energy: -130.528178 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -36.700 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: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -381.702795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.702795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.702795 (E_RNA) where: Base-Base interactions energy: -251.242 where: short stacking energy: -113.765 Base-Backbone interact. energy: -0.008 local terms energy: -130.452795 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -362.994430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.994430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.994430 (E_RNA) where: Base-Base interactions energy: -244.435 where: short stacking energy: -94.136 Base-Backbone interact. energy: -0.101 local terms energy: -118.459224 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -15.081 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: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -331.057596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.057596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.057596 (E_RNA) where: Base-Base interactions energy: -229.304 where: short stacking energy: -91.376 Base-Backbone interact. energy: -0.042 local terms energy: -101.712192 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -12.177 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: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -327.013305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.013305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.013305 (E_RNA) where: Base-Base interactions energy: -220.299 where: short stacking energy: -92.211 Base-Backbone interact. energy: -0.021 local terms energy: -106.693158 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -312.509272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.509272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.509272 (E_RNA) where: Base-Base interactions energy: -214.127 where: short stacking energy: -82.605 Base-Backbone interact. energy: -0.821 local terms energy: -97.561455 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -21.044 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: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -129.407660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.407660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.407660 (E_RNA) where: Base-Base interactions energy: -48.296 where: short stacking energy: -37.928 Base-Backbone interact. energy: -0.141 local terms energy: -80.970734 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -120.893104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.893104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.893104 (E_RNA) where: Base-Base interactions energy: -42.050 where: short stacking energy: -31.605 Base-Backbone interact. energy: -0.186 local terms energy: -78.656715 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: 0.773 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: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -111.233036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.233036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.233036 (E_RNA) where: Base-Base interactions energy: -43.563 where: short stacking energy: -29.019 Base-Backbone interact. energy: 0.903 local terms energy: -68.573511 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -14.727 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: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -395.429730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.429730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.429730 (E_RNA) where: Base-Base interactions energy: -268.875 where: short stacking energy: -126.096 Base-Backbone interact. energy: -1.528 local terms energy: -125.026864 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -378.407512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.407512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.407512 (E_RNA) where: Base-Base interactions energy: -260.013 where: short stacking energy: -118.459 Base-Backbone interact. energy: -0.181 local terms energy: -118.212902 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -367.235006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.235006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.235006 (E_RNA) where: Base-Base interactions energy: -252.111 where: short stacking energy: -112.102 Base-Backbone interact. energy: -0.305 local terms energy: -114.819632 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -19.237 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -354.999236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.999236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.999236 (E_RNA) where: Base-Base interactions energy: -242.212 where: short stacking energy: -96.511 Base-Backbone interact. energy: -0.232 local terms energy: -112.554635 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -340.114490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.114490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.114490 (E_RNA) where: Base-Base interactions energy: -234.344 where: short stacking energy: -102.456 Base-Backbone interact. energy: -0.119 local terms energy: -105.651495 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -26.380 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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -328.260182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.260182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.260182 (E_RNA) where: Base-Base interactions energy: -218.908 where: short stacking energy: -104.488 Base-Backbone interact. energy: -0.097 local terms energy: -109.254800 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -305.280226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.280226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.280226 (E_RNA) where: Base-Base interactions energy: -197.962 where: short stacking energy: -91.787 Base-Backbone interact. energy: -0.180 local terms energy: -107.137789 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -146.481745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.481745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.481745 (E_RNA) where: Base-Base interactions energy: -65.267 where: short stacking energy: -48.595 Base-Backbone interact. energy: -0.015 local terms energy: -81.200003 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -10.134 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: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -136.052190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.052190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.052190 (E_RNA) where: Base-Base interactions energy: -52.645 where: short stacking energy: -40.098 Base-Backbone interact. energy: -0.570 local terms energy: -82.837666 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -109.929154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.929154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.929154 (E_RNA) where: Base-Base interactions energy: -37.422 where: short stacking energy: -37.195 Base-Backbone interact. energy: -0.229 local terms energy: -72.278246 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -2.817 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: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -389.932451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.932451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.932451 (E_RNA) where: Base-Base interactions energy: -263.598 where: short stacking energy: -115.142 Base-Backbone interact. energy: -0.002 local terms energy: -126.332679 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -18.569 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: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -389.003039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.003039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.003039 (E_RNA) where: Base-Base interactions energy: -264.310 where: short stacking energy: -115.353 Base-Backbone interact. energy: -0.017 local terms energy: -124.675971 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -36.508 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: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -375.851708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.851708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.851708 (E_RNA) where: Base-Base interactions energy: -262.404 where: short stacking energy: -118.468 Base-Backbone interact. energy: -0.003 local terms energy: -113.445375 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -36.197 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: 199 Temperature: 1.050000 Total energy: -367.967503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.967503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.967503 (E_RNA) where: Base-Base interactions energy: -247.091 where: short stacking energy: -116.059 Base-Backbone interact. energy: -0.024 local terms energy: -120.852331 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -18.038 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: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -346.268550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.268550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.268550 (E_RNA) where: Base-Base interactions energy: -238.946 where: short stacking energy: -98.630 Base-Backbone interact. energy: -0.286 local terms energy: -107.036173 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -30.972 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: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -315.510904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.510904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.510904 (E_RNA) where: Base-Base interactions energy: -220.029 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.807 local terms energy: -94.674072 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -26.301 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: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -317.659418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.659418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.659418 (E_RNA) where: Base-Base interactions energy: -209.123 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.550 local terms energy: -107.986244 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -122.307890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.307890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.307890 (E_RNA) where: Base-Base interactions energy: -55.222 where: short stacking energy: -37.323 Base-Backbone interact. energy: -0.314 local terms energy: -66.771929 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -1.410 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: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -116.068411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.068411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.068411 (E_RNA) where: Base-Base interactions energy: -44.641 where: short stacking energy: -44.027 Base-Backbone interact. energy: 0.189 local terms energy: -71.616064 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -125.271299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.271299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.271299 (E_RNA) where: Base-Base interactions energy: -45.866 where: short stacking energy: -26.677 Base-Backbone interact. energy: 1.132 local terms energy: -80.537224 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -380.347371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.347371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.347371 (E_RNA) where: Base-Base interactions energy: -262.101 where: short stacking energy: -114.981 Base-Backbone interact. energy: -0.092 local terms energy: -118.154285 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -389.716243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.716243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.716243 (E_RNA) where: Base-Base interactions energy: -274.631 where: short stacking energy: -116.726 Base-Backbone interact. energy: -0.122 local terms energy: -114.962877 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -35.597 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: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -377.613118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.613118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.613118 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -108.453 Base-Backbone interact. energy: -0.323 local terms energy: -119.178770 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -36.263 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: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -361.663600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.663600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.663600 (E_RNA) where: Base-Base interactions energy: -250.223 where: short stacking energy: -109.646 Base-Backbone interact. energy: 0.092 local terms energy: -111.532733 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -336.159470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.159470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.159470 (E_RNA) where: Base-Base interactions energy: -223.743 where: short stacking energy: -87.628 Base-Backbone interact. energy: -0.719 local terms energy: -111.697809 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -26.355 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: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -310.576996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.576996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.576996 (E_RNA) where: Base-Base interactions energy: -208.703 where: short stacking energy: -84.663 Base-Backbone interact. energy: -0.033 local terms energy: -101.840503 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -323.177450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.177450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.177450 (E_RNA) where: Base-Base interactions energy: -218.025 where: short stacking energy: -96.218 Base-Backbone interact. energy: -1.197 local terms energy: -103.955648 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -24.683 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: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -125.272673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.272673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.272673 (E_RNA) where: Base-Base interactions energy: -51.723 where: short stacking energy: -42.890 Base-Backbone interact. energy: -0.652 local terms energy: -72.897062 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -120.359922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.359922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.359922 (E_RNA) where: Base-Base interactions energy: -60.340 where: short stacking energy: -32.872 Base-Backbone interact. energy: 0.064 local terms energy: -60.084529 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -10.742 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: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -105.992451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.992451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.992451 (E_RNA) where: Base-Base interactions energy: -36.099 where: short stacking energy: -31.273 Base-Backbone interact. energy: 1.186 local terms energy: -71.080142 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -388.324797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.324797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.324797 (E_RNA) where: Base-Base interactions energy: -262.359 where: short stacking energy: -116.172 Base-Backbone interact. energy: -0.008 local terms energy: -125.957994 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -38.018 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: 201 Temperature: 0.950000 Total energy: -379.293491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.293491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.293491 (E_RNA) where: Base-Base interactions energy: -255.053 where: short stacking energy: -111.931 Base-Backbone interact. energy: -1.514 local terms energy: -122.726883 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -373.974529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.974529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.974529 (E_RNA) where: Base-Base interactions energy: -253.818 where: short stacking energy: -117.400 Base-Backbone interact. energy: -0.004 local terms energy: -120.152657 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -16.624 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: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -342.090472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.090472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.090472 (E_RNA) where: Base-Base interactions energy: -232.509 where: short stacking energy: -104.268 Base-Backbone interact. energy: -0.135 local terms energy: -109.446482 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -26.625 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: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -353.876083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.876083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.876083 (E_RNA) where: Base-Base interactions energy: -241.830 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.099 local terms energy: -111.947041 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -329.980254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.980254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.980254 (E_RNA) where: Base-Base interactions energy: -218.631 where: short stacking energy: -84.552 Base-Backbone interact. energy: 0.365 local terms energy: -111.713943 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -16.296 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: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -293.910436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.910436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.910436 (E_RNA) where: Base-Base interactions energy: -187.414 where: short stacking energy: -87.101 Base-Backbone interact. energy: -0.051 local terms energy: -106.445212 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -122.615923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.615923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.615923 (E_RNA) where: Base-Base interactions energy: -56.374 where: short stacking energy: -45.345 Base-Backbone interact. energy: -0.104 local terms energy: -66.138369 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -4.805 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: 201 Temperature: 1.300000 Total energy: -138.259003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.259003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.259003 (E_RNA) where: Base-Base interactions energy: -65.437 where: short stacking energy: -40.349 Base-Backbone interact. energy: 0.101 local terms energy: -72.923378 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -3.501 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: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -103.942147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.942147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.942147 (E_RNA) where: Base-Base interactions energy: -32.998 where: short stacking energy: -30.596 Base-Backbone interact. energy: 1.593 local terms energy: -72.536772 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -14.068 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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -390.776273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.776273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.776273 (E_RNA) where: Base-Base interactions energy: -267.628 where: short stacking energy: -122.823 Base-Backbone interact. energy: -1.913 local terms energy: -121.235198 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -378.603235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.603235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.603235 (E_RNA) where: Base-Base interactions energy: -255.384 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.103 local terms energy: -123.116325 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -35.816 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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -380.280893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.280893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.280893 (E_RNA) where: Base-Base interactions energy: -257.250 where: short stacking energy: -112.588 Base-Backbone interact. energy: 0.792 local terms energy: -123.823166 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -18.973 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: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -334.694979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.694979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.694979 (E_RNA) where: Base-Base interactions energy: -227.485 where: short stacking energy: -93.951 Base-Backbone interact. energy: -0.167 local terms energy: -107.043418 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -29.465 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: 202 Temperature: 1.100000 Total energy: -321.986917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.986917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.986917 (E_RNA) where: Base-Base interactions energy: -224.632 where: short stacking energy: -95.620 Base-Backbone interact. energy: -0.935 local terms energy: -96.420368 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -335.857331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.857331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.857331 (E_RNA) where: Base-Base interactions energy: -239.323 where: short stacking energy: -88.972 Base-Backbone interact. energy: -0.187 local terms energy: -96.347944 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -316.374603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.374603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.374603 (E_RNA) where: Base-Base interactions energy: -217.936 where: short stacking energy: -83.315 Base-Backbone interact. energy: -0.052 local terms energy: -98.385922 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -24.638 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: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -124.408314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.408314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.408314 (E_RNA) where: Base-Base interactions energy: -48.062 where: short stacking energy: -40.705 Base-Backbone interact. energy: -0.296 local terms energy: -76.050308 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -7.544 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: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -108.109436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.109436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.109436 (E_RNA) where: Base-Base interactions energy: -37.587 where: short stacking energy: -29.418 Base-Backbone interact. energy: 0.059 local terms energy: -70.581836 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -114.867281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.867281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.867281 (E_RNA) where: Base-Base interactions energy: -36.793 where: short stacking energy: -35.531 Base-Backbone interact. energy: -1.192 local terms energy: -76.882795 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: 1.509 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: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -390.694839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.694839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.694839 (E_RNA) where: Base-Base interactions energy: -259.986 where: short stacking energy: -121.270 Base-Backbone interact. energy: -1.051 local terms energy: -129.657725 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -37.972 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: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -369.823671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.823671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.823671 (E_RNA) where: Base-Base interactions energy: -251.588 where: short stacking energy: -114.833 Base-Backbone interact. energy: -0.857 local terms energy: -117.378638 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -382.445507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.445507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.445507 (E_RNA) where: Base-Base interactions energy: -265.809 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.676 local terms energy: -115.959889 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -12.856 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: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -335.829198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.829198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.829198 (E_RNA) where: Base-Base interactions energy: -236.051 where: short stacking energy: -90.716 Base-Backbone interact. energy: -0.383 local terms energy: -99.395126 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -326.253617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.253617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.253617 (E_RNA) where: Base-Base interactions energy: -218.635 where: short stacking energy: -98.151 Base-Backbone interact. energy: -0.732 local terms energy: -106.886336 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -28.398 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: 203 Temperature: 1.150000 Total energy: -344.497775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.497775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.497775 (E_RNA) where: Base-Base interactions energy: -237.149 where: short stacking energy: -101.636 Base-Backbone interact. energy: -0.211 local terms energy: -107.137950 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -313.122582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.122582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.122582 (E_RNA) where: Base-Base interactions energy: -215.527 where: short stacking energy: -87.078 Base-Backbone interact. energy: -0.679 local terms energy: -96.915909 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -27.603 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: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -127.206346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.206346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.206346 (E_RNA) where: Base-Base interactions energy: -47.162 where: short stacking energy: -43.325 Base-Backbone interact. energy: -0.385 local terms energy: -79.659784 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -6.295 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: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -121.826548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.826548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.826548 (E_RNA) where: Base-Base interactions energy: -45.610 where: short stacking energy: -39.646 Base-Backbone interact. energy: -0.125 local terms energy: -76.091150 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -110.345155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.345155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.345155 (E_RNA) where: Base-Base interactions energy: -42.774 where: short stacking energy: -27.575 Base-Backbone interact. energy: 0.778 local terms energy: -68.349194 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -396.187758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.187758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.187758 (E_RNA) where: Base-Base interactions energy: -264.978 where: short stacking energy: -118.603 Base-Backbone interact. energy: -0.181 local terms energy: -131.028778 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -19.094 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: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -384.150345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.150345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.150345 (E_RNA) where: Base-Base interactions energy: -260.348 where: short stacking energy: -117.054 Base-Backbone interact. energy: -0.690 local terms energy: -123.111737 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -337.826882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.826882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.826882 (E_RNA) where: Base-Base interactions energy: -222.982 where: short stacking energy: -102.001 Base-Backbone interact. energy: -0.234 local terms energy: -114.611174 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -367.529672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.529672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.529672 (E_RNA) where: Base-Base interactions energy: -249.369 where: short stacking energy: -112.270 Base-Backbone interact. energy: -0.102 local terms energy: -118.058754 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -327.736311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.736311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.736311 (E_RNA) where: Base-Base interactions energy: -224.729 where: short stacking energy: -85.359 Base-Backbone interact. energy: -0.511 local terms energy: -102.496191 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -22.878 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: 204 Temperature: 1.150000 Total energy: -349.445066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.445066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.445066 (E_RNA) where: Base-Base interactions energy: -235.045 where: short stacking energy: -103.237 Base-Backbone interact. energy: -0.702 local terms energy: -113.698568 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -32.218 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: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -312.762180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.762180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.762180 (E_RNA) where: Base-Base interactions energy: -215.338 where: short stacking energy: -89.214 Base-Backbone interact. energy: -0.839 local terms energy: -96.585379 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -124.039889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.039889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.039889 (E_RNA) where: Base-Base interactions energy: -51.169 where: short stacking energy: -45.950 Base-Backbone interact. energy: 0.184 local terms energy: -73.054454 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -111.180146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.180146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.180146 (E_RNA) where: Base-Base interactions energy: -44.214 where: short stacking energy: -43.498 Base-Backbone interact. energy: -0.212 local terms energy: -66.754488 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -110.462913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.462913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.462913 (E_RNA) where: Base-Base interactions energy: -39.379 where: short stacking energy: -38.102 Base-Backbone interact. energy: -0.092 local terms energy: -70.991883 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -7.675 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: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -393.972444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.972444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.972444 (E_RNA) where: Base-Base interactions energy: -265.964 where: short stacking energy: -116.900 Base-Backbone interact. energy: -0.156 local terms energy: -127.852113 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -18.443 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: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -385.118604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.118604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.118604 (E_RNA) where: Base-Base interactions energy: -270.193 where: short stacking energy: -123.635 Base-Backbone interact. energy: -0.254 local terms energy: -114.671892 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -341.838795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.838795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.838795 (E_RNA) where: Base-Base interactions energy: -220.403 where: short stacking energy: -92.858 Base-Backbone interact. energy: -0.207 local terms energy: -121.228516 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -16.492 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: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -332.039702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.039702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.039702 (E_RNA) where: Base-Base interactions energy: -214.558 where: short stacking energy: -88.979 Base-Backbone interact. energy: -0.291 local terms energy: -117.190121 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -29.052 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: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -362.895174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.895174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.895174 (E_RNA) where: Base-Base interactions energy: -247.911 where: short stacking energy: -111.453 Base-Backbone interact. energy: -0.224 local terms energy: -114.760036 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -35.012 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: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -311.840342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.840342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.840342 (E_RNA) where: Base-Base interactions energy: -212.282 where: short stacking energy: -94.071 Base-Backbone interact. energy: -0.137 local terms energy: -99.421221 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -345.290450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.290450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.290450 (E_RNA) where: Base-Base interactions energy: -233.611 where: short stacking energy: -105.851 Base-Backbone interact. energy: -0.684 local terms energy: -110.995759 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -26.606 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: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -127.161197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.161197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.161197 (E_RNA) where: Base-Base interactions energy: -48.070 where: short stacking energy: -37.066 Base-Backbone interact. energy: 0.170 local terms energy: -79.260731 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -104.972424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.972424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.972424 (E_RNA) where: Base-Base interactions energy: -32.241 where: short stacking energy: -31.917 Base-Backbone interact. energy: -0.269 local terms energy: -72.462666 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: 1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -114.519217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.519217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.519217 (E_RNA) where: Base-Base interactions energy: -43.811 where: short stacking energy: -42.919 Base-Backbone interact. energy: 0.674 local terms energy: -71.381452 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -397.461176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.461176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.461176 (E_RNA) where: Base-Base interactions energy: -262.426 where: short stacking energy: -117.056 Base-Backbone interact. energy: -0.000 local terms energy: -135.034723 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -383.323489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.323489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.323489 (E_RNA) where: Base-Base interactions energy: -259.295 where: short stacking energy: -112.557 Base-Backbone interact. energy: -0.001 local terms energy: -124.027746 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -35.693 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -352.331003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.331003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.331003 (E_RNA) where: Base-Base interactions energy: -249.694 where: short stacking energy: -100.520 Base-Backbone interact. energy: 0.499 local terms energy: -103.135787 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -326.896095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.896095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.896095 (E_RNA) where: Base-Base interactions energy: -221.193 where: short stacking energy: -94.342 Base-Backbone interact. energy: 0.662 local terms energy: -106.365297 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -362.657088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.657088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.657088 (E_RNA) where: Base-Base interactions energy: -245.132 where: short stacking energy: -108.378 Base-Backbone interact. energy: -0.036 local terms energy: -117.488677 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -31.477 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: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -339.187694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.187694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.187694 (E_RNA) where: Base-Base interactions energy: -231.983 where: short stacking energy: -101.718 Base-Backbone interact. energy: 0.013 local terms energy: -107.218233 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -349.088195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.088195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.088195 (E_RNA) where: Base-Base interactions energy: -236.674 where: short stacking energy: -110.706 Base-Backbone interact. energy: -0.020 local terms energy: -112.394788 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -114.981962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.981962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.981962 (E_RNA) where: Base-Base interactions energy: -43.781 where: short stacking energy: -31.774 Base-Backbone interact. energy: 1.018 local terms energy: -72.218616 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -12.048 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: 206 Temperature: 1.300000 Total energy: -112.976752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.976752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.976752 (E_RNA) where: Base-Base interactions energy: -52.916 where: short stacking energy: -45.508 Base-Backbone interact. energy: -0.515 local terms energy: -59.546086 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: 0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -117.028547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.028547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.028547 (E_RNA) where: Base-Base interactions energy: -43.651 where: short stacking energy: -39.635 Base-Backbone interact. energy: -0.227 local terms energy: -73.150700 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -15.435 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: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -399.359741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.359741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.359741 (E_RNA) where: Base-Base interactions energy: -269.768 where: short stacking energy: -122.231 Base-Backbone interact. energy: -2.728 local terms energy: -126.863973 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -359.409155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.409155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.409155 (E_RNA) where: Base-Base interactions energy: -244.025 where: short stacking energy: -99.701 Base-Backbone interact. energy: -0.101 local terms energy: -115.283716 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -385.446095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.446095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.446095 (E_RNA) where: Base-Base interactions energy: -264.409 where: short stacking energy: -119.938 Base-Backbone interact. energy: -0.431 local terms energy: -120.605898 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -372.181650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.181650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.181650 (E_RNA) where: Base-Base interactions energy: -254.992 where: short stacking energy: -114.105 Base-Backbone interact. energy: -0.482 local terms energy: -116.707928 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -333.542541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.542541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.542541 (E_RNA) where: Base-Base interactions energy: -227.270 where: short stacking energy: -83.867 Base-Backbone interact. energy: -0.026 local terms energy: -106.246471 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -353.100797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.100797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.100797 (E_RNA) where: Base-Base interactions energy: -240.424 where: short stacking energy: -108.041 Base-Backbone interact. energy: -0.130 local terms energy: -112.547460 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -15.333 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: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -292.995976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.995976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.995976 (E_RNA) where: Base-Base interactions energy: -205.093 where: short stacking energy: -90.930 Base-Backbone interact. energy: 0.154 local terms energy: -88.056769 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -123.294724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.294724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.294724 (E_RNA) where: Base-Base interactions energy: -51.626 where: short stacking energy: -46.035 Base-Backbone interact. energy: 1.971 local terms energy: -73.639255 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -118.154395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.154395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.154395 (E_RNA) where: Base-Base interactions energy: -56.187 where: short stacking energy: -33.185 Base-Backbone interact. energy: -0.268 local terms energy: -61.699916 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: 0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -106.613044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.613044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.613044 (E_RNA) where: Base-Base interactions energy: -45.562 where: short stacking energy: -39.699 Base-Backbone interact. energy: -0.237 local terms energy: -60.814016 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -393.567339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.567339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.567339 (E_RNA) where: Base-Base interactions energy: -265.616 where: short stacking energy: -121.735 Base-Backbone interact. energy: -1.199 local terms energy: -126.752372 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -360.635230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.635230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.635230 (E_RNA) where: Base-Base interactions energy: -242.586 where: short stacking energy: -96.746 Base-Backbone interact. energy: -0.720 local terms energy: -117.329942 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -380.738159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.738159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.738159 (E_RNA) where: Base-Base interactions energy: -248.490 where: short stacking energy: -113.637 Base-Backbone interact. energy: 0.047 local terms energy: -132.295323 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -366.716931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.716931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.716931 (E_RNA) where: Base-Base interactions energy: -248.019 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.032 local terms energy: -118.666060 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -361.100263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.100263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.100263 (E_RNA) where: Base-Base interactions energy: -248.377 where: short stacking energy: -108.861 Base-Backbone interact. energy: -0.086 local terms energy: -112.637507 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -18.639 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: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -324.263870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.263870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.263870 (E_RNA) where: Base-Base interactions energy: -221.186 where: short stacking energy: -95.650 Base-Backbone interact. energy: -0.504 local terms energy: -102.573241 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -308.560909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.560909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.560909 (E_RNA) where: Base-Base interactions energy: -216.903 where: short stacking energy: -92.210 Base-Backbone interact. energy: 2.493 local terms energy: -94.150456 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -133.346497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.346497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.346497 (E_RNA) where: Base-Base interactions energy: -55.626 where: short stacking energy: -45.921 Base-Backbone interact. energy: -0.257 local terms energy: -77.463625 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -5.105 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: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -121.016254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.016254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.016254 (E_RNA) where: Base-Base interactions energy: -42.028 where: short stacking energy: -31.529 Base-Backbone interact. energy: -0.189 local terms energy: -78.799212 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: 4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -106.872438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.872438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.872438 (E_RNA) where: Base-Base interactions energy: -33.494 where: short stacking energy: -26.838 Base-Backbone interact. energy: -0.352 local terms energy: -73.026830 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -389.306210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.306210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.306210 (E_RNA) where: Base-Base interactions energy: -264.857 where: short stacking energy: -122.056 Base-Backbone interact. energy: 2.711 local terms energy: -127.160440 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -380.103188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.103188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.103188 (E_RNA) where: Base-Base interactions energy: -262.007 where: short stacking energy: -113.016 Base-Backbone interact. energy: -0.330 local terms energy: -117.766233 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -357.591572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.591572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.591572 (E_RNA) where: Base-Base interactions energy: -237.479 where: short stacking energy: -98.929 Base-Backbone interact. energy: -1.415 local terms energy: -118.696871 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -369.936220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.936220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.936220 (E_RNA) where: Base-Base interactions energy: -254.722 where: short stacking energy: -109.548 Base-Backbone interact. energy: -0.500 local terms energy: -114.714341 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -361.932831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.932831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.932831 (E_RNA) where: Base-Base interactions energy: -243.901 where: short stacking energy: -110.485 Base-Backbone interact. energy: -0.297 local terms energy: -117.734896 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -33.628 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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -326.991956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.991956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.991956 (E_RNA) where: Base-Base interactions energy: -213.265 where: short stacking energy: -87.761 Base-Backbone interact. energy: -0.274 local terms energy: -113.453338 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -13.280 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: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -311.611846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.611846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.611846 (E_RNA) where: Base-Base interactions energy: -217.219 where: short stacking energy: -97.206 Base-Backbone interact. energy: -0.043 local terms energy: -94.349765 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -27.123 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: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -112.962063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.962063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.962063 (E_RNA) where: Base-Base interactions energy: -39.975 where: short stacking energy: -36.501 Base-Backbone interact. energy: 2.059 local terms energy: -75.046769 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -109.577648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.577648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.577648 (E_RNA) where: Base-Base interactions energy: -49.465 where: short stacking energy: -38.214 Base-Backbone interact. energy: 0.891 local terms energy: -61.003533 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -110.516197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.516197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.516197 (E_RNA) where: Base-Base interactions energy: -51.997 where: short stacking energy: -44.742 Base-Backbone interact. energy: -0.760 local terms energy: -57.758561 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -393.496823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.496823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.496823 (E_RNA) where: Base-Base interactions energy: -271.041 where: short stacking energy: -129.173 Base-Backbone interact. energy: -0.026 local terms energy: -122.429807 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -37.637 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: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -388.862392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.862392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.862392 (E_RNA) where: Base-Base interactions energy: -264.765 where: short stacking energy: -117.977 Base-Backbone interact. energy: -0.109 local terms energy: -123.989041 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -379.907536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.907536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.907536 (E_RNA) where: Base-Base interactions energy: -255.024 where: short stacking energy: -113.894 Base-Backbone interact. energy: -0.224 local terms energy: -124.659183 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -352.320257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.320257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.320257 (E_RNA) where: Base-Base interactions energy: -231.490 where: short stacking energy: -94.477 Base-Backbone interact. energy: -0.135 local terms energy: -120.694467 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -359.371176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.371176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.371176 (E_RNA) where: Base-Base interactions energy: -247.415 where: short stacking energy: -110.921 Base-Backbone interact. energy: -0.109 local terms energy: -111.847223 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -33.739 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -301.126377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.126377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.126377 (E_RNA) where: Base-Base interactions energy: -212.147 where: short stacking energy: -86.522 Base-Backbone interact. energy: -0.454 local terms energy: -88.525333 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -20.028 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: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -312.786049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.786049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.786049 (E_RNA) where: Base-Base interactions energy: -221.818 where: short stacking energy: -86.074 Base-Backbone interact. energy: -0.256 local terms energy: -90.712180 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -11.532 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: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -124.017349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.017349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.017349 (E_RNA) where: Base-Base interactions energy: -58.265 where: short stacking energy: -35.792 Base-Backbone interact. energy: -0.226 local terms energy: -65.527279 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -12.132 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -116.135668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.135668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.135668 (E_RNA) where: Base-Base interactions energy: -40.282 where: short stacking energy: -32.666 Base-Backbone interact. energy: 0.670 local terms energy: -76.523678 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: 1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -119.617456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.617456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.617456 (E_RNA) where: Base-Base interactions energy: -43.596 where: short stacking energy: -39.590 Base-Backbone interact. energy: -0.325 local terms energy: -75.696979 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -386.763875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.763875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.763875 (E_RNA) where: Base-Base interactions energy: -269.038 where: short stacking energy: -118.070 Base-Backbone interact. energy: -0.165 local terms energy: -117.560403 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -393.190640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.190640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.190640 (E_RNA) where: Base-Base interactions energy: -270.358 where: short stacking energy: -119.188 Base-Backbone interact. energy: -0.578 local terms energy: -122.254681 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -39.149 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: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -373.516546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.516546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.516546 (E_RNA) where: Base-Base interactions energy: -252.674 where: short stacking energy: -105.589 Base-Backbone interact. energy: 0.579 local terms energy: -121.422361 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -359.763521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.763521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.763521 (E_RNA) where: Base-Base interactions energy: -249.642 where: short stacking energy: -107.657 Base-Backbone interact. energy: 1.274 local terms energy: -111.395821 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -327.271474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.271474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.271474 (E_RNA) where: Base-Base interactions energy: -220.043 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.015 local terms energy: -107.213056 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -28.114 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: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -320.527603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.527603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.527603 (E_RNA) where: Base-Base interactions energy: -209.331 where: short stacking energy: -85.377 Base-Backbone interact. energy: -0.189 local terms energy: -111.008184 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -27.235 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: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -311.363493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.363493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.363493 (E_RNA) where: Base-Base interactions energy: -206.367 where: short stacking energy: -83.620 Base-Backbone interact. energy: -0.636 local terms energy: -104.360903 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -14.177 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: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -110.627125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.627125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.627125 (E_RNA) where: Base-Base interactions energy: -35.547 where: short stacking energy: -32.162 Base-Backbone interact. energy: -0.248 local terms energy: -74.832537 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: 5.497 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: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -109.491790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.491790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.491790 (E_RNA) where: Base-Base interactions energy: -42.291 where: short stacking energy: -40.080 Base-Backbone interact. energy: -0.618 local terms energy: -66.583028 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -9.415 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: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -105.921675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.921675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.921675 (E_RNA) where: Base-Base interactions energy: -25.359 where: short stacking energy: -25.131 Base-Backbone interact. energy: -0.287 local terms energy: -80.274970 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -392.806794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.806794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.806794 (E_RNA) where: Base-Base interactions energy: -268.484 where: short stacking energy: -125.247 Base-Backbone interact. energy: -0.091 local terms energy: -124.232313 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -20.631 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -387.739153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.739153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.739153 (E_RNA) where: Base-Base interactions energy: -263.269 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.051 local terms energy: -124.419261 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -18.934 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: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -358.377978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.377978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.377978 (E_RNA) where: Base-Base interactions energy: -241.717 where: short stacking energy: -112.397 Base-Backbone interact. energy: -0.001 local terms energy: -116.659816 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -363.224796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.224796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.224796 (E_RNA) where: Base-Base interactions energy: -252.982 where: short stacking energy: -110.960 Base-Backbone interact. energy: -0.053 local terms energy: -110.190189 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -341.465362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.465362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.465362 (E_RNA) where: Base-Base interactions energy: -232.471 where: short stacking energy: -100.545 Base-Backbone interact. energy: -0.019 local terms energy: -108.975127 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -13.743 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: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -314.835980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.835980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.835980 (E_RNA) where: Base-Base interactions energy: -214.586 where: short stacking energy: -93.108 Base-Backbone interact. energy: -0.258 local terms energy: -99.992117 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -23.829 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: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -317.838529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.838529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.838529 (E_RNA) where: Base-Base interactions energy: -212.833 where: short stacking energy: -85.298 Base-Backbone interact. energy: -0.230 local terms energy: -104.774662 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -124.922282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.922282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.922282 (E_RNA) where: Base-Base interactions energy: -52.392 where: short stacking energy: -34.099 Base-Backbone interact. energy: -0.087 local terms energy: -72.444071 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -103.814695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.814695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.814695 (E_RNA) where: Base-Base interactions energy: -20.671 where: short stacking energy: -20.635 Base-Backbone interact. energy: -0.249 local terms energy: -82.894884 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -120.498865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.498865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.498865 (E_RNA) where: Base-Base interactions energy: -51.173 where: short stacking energy: -40.093 Base-Backbone interact. energy: -0.164 local terms energy: -69.161632 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -6.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -390.972667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.972667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.972667 (E_RNA) where: Base-Base interactions energy: -274.429 where: short stacking energy: -119.689 Base-Backbone interact. energy: -0.572 local terms energy: -115.971726 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -393.709865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.709865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.709865 (E_RNA) where: Base-Base interactions energy: -266.727 where: short stacking energy: -113.259 Base-Backbone interact. energy: -0.624 local terms energy: -126.358157 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -372.308872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.308872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.308872 (E_RNA) where: Base-Base interactions energy: -248.683 where: short stacking energy: -110.528 Base-Backbone interact. energy: 0.538 local terms energy: -124.164351 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -376.252631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.252631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.252631 (E_RNA) where: Base-Base interactions energy: -258.033 where: short stacking energy: -118.366 Base-Backbone interact. energy: -0.113 local terms energy: -118.106216 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.754 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -342.849846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.849846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.849846 (E_RNA) where: Base-Base interactions energy: -232.256 where: short stacking energy: -99.452 Base-Backbone interact. energy: 0.064 local terms energy: -110.657577 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -315.440665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.440665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.440665 (E_RNA) where: Base-Base interactions energy: -209.847 where: short stacking energy: -83.602 Base-Backbone interact. energy: -0.053 local terms energy: -105.540688 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -302.638282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.638282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.638282 (E_RNA) where: Base-Base interactions energy: -207.337 where: short stacking energy: -87.701 Base-Backbone interact. energy: -0.458 local terms energy: -94.842385 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -25.280 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: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -105.470682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.470682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.470682 (E_RNA) where: Base-Base interactions energy: -42.417 where: short stacking energy: -34.046 Base-Backbone interact. energy: 0.875 local terms energy: -63.928899 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: 1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -117.213360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.213360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.213360 (E_RNA) where: Base-Base interactions energy: -42.802 where: short stacking energy: -38.076 Base-Backbone interact. energy: -0.595 local terms energy: -73.816226 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: 3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -114.841947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.841947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.841947 (E_RNA) where: Base-Base interactions energy: -43.715 where: short stacking energy: -29.902 Base-Backbone interact. energy: -0.449 local terms energy: -70.678066 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -397.495007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.495007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.495007 (E_RNA) where: Base-Base interactions energy: -267.191 where: short stacking energy: -121.391 Base-Backbone interact. energy: -0.631 local terms energy: -129.673100 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -377.745472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.745472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.745472 (E_RNA) where: Base-Base interactions energy: -260.550 where: short stacking energy: -117.238 Base-Backbone interact. energy: -0.291 local terms energy: -116.904209 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -19.890 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -375.192016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.192016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.192016 (E_RNA) where: Base-Base interactions energy: -255.017 where: short stacking energy: -109.451 Base-Backbone interact. energy: -0.194 local terms energy: -119.980986 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -35.384 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: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -372.888365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.888365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.888365 (E_RNA) where: Base-Base interactions energy: -255.329 where: short stacking energy: -121.592 Base-Backbone interact. energy: -0.641 local terms energy: -116.917449 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -12.146 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: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -338.241154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.241154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.241154 (E_RNA) where: Base-Base interactions energy: -238.470 where: short stacking energy: -99.817 Base-Backbone interact. energy: -0.032 local terms energy: -99.739286 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -28.936 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -311.767064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.767064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.767064 (E_RNA) where: Base-Base interactions energy: -222.504 where: short stacking energy: -86.025 Base-Backbone interact. energy: -0.433 local terms energy: -88.830271 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -299.942748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.942748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.942748 (E_RNA) where: Base-Base interactions energy: -208.775 where: short stacking energy: -81.115 Base-Backbone interact. energy: -0.904 local terms energy: -90.263833 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -120.761680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.761680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.761680 (E_RNA) where: Base-Base interactions energy: -49.755 where: short stacking energy: -38.966 Base-Backbone interact. energy: -0.323 local terms energy: -70.683742 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -130.139031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.139031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.139031 (E_RNA) where: Base-Base interactions energy: -62.903 where: short stacking energy: -39.212 Base-Backbone interact. energy: -1.695 local terms energy: -65.541141 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: 1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -112.070209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.070209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.070209 (E_RNA) where: Base-Base interactions energy: -40.136 where: short stacking energy: -35.353 Base-Backbone interact. energy: 0.058 local terms energy: -71.992224 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -402.310313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.310313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.310313 (E_RNA) where: Base-Base interactions energy: -273.898 where: short stacking energy: -121.721 Base-Backbone interact. energy: -0.576 local terms energy: -127.836503 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -16.253 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: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -390.702384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.702384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.702384 (E_RNA) where: Base-Base interactions energy: -269.176 where: short stacking energy: -127.562 Base-Backbone interact. energy: -0.001 local terms energy: -121.525617 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -382.770672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.770672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.770672 (E_RNA) where: Base-Base interactions energy: -258.770 where: short stacking energy: -127.251 Base-Backbone interact. energy: -0.339 local terms energy: -123.661678 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -368.607996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.607996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.607996 (E_RNA) where: Base-Base interactions energy: -247.509 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.013 local terms energy: -121.085712 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -17.096 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: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -333.077475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.077475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.077475 (E_RNA) where: Base-Base interactions energy: -233.062 where: short stacking energy: -94.768 Base-Backbone interact. energy: -0.117 local terms energy: -99.898284 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -309.717339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.717339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.717339 (E_RNA) where: Base-Base interactions energy: -201.490 where: short stacking energy: -81.517 Base-Backbone interact. energy: -1.343 local terms energy: -106.884367 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -315.509434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.509434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.509434 (E_RNA) where: Base-Base interactions energy: -213.549 where: short stacking energy: -89.943 Base-Backbone interact. energy: -0.344 local terms energy: -101.616545 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -189.579025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.579025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.579025 (E_RNA) where: Base-Base interactions energy: -110.020 where: short stacking energy: -58.176 Base-Backbone interact. energy: 0.440 local terms energy: -79.999103 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -8.913 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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -115.692950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.692950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.692950 (E_RNA) where: Base-Base interactions energy: -46.469 where: short stacking energy: -40.497 Base-Backbone interact. energy: -0.366 local terms energy: -68.857730 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -1.429 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: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -117.274964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.274964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.274964 (E_RNA) where: Base-Base interactions energy: -53.669 where: short stacking energy: -29.957 Base-Backbone interact. energy: -0.814 local terms energy: -62.791225 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -8.653 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: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -391.828553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.828553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.828553 (E_RNA) where: Base-Base interactions energy: -264.404 where: short stacking energy: -118.622 Base-Backbone interact. energy: 0.135 local terms energy: -127.559167 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -36.919 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: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -390.455879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.455879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.455879 (E_RNA) where: Base-Base interactions energy: -259.123 where: short stacking energy: -119.292 Base-Backbone interact. energy: -0.058 local terms energy: -131.274726 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -36.408 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -373.524373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.524373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.524373 (E_RNA) where: Base-Base interactions energy: -249.345 where: short stacking energy: -112.804 Base-Backbone interact. energy: -0.217 local terms energy: -123.962585 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -18.754 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -369.697256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.697256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.697256 (E_RNA) where: Base-Base interactions energy: -250.823 where: short stacking energy: -111.651 Base-Backbone interact. energy: -0.039 local terms energy: -118.834885 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -320.441194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.441194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.441194 (E_RNA) where: Base-Base interactions energy: -218.562 where: short stacking energy: -99.596 Base-Backbone interact. energy: 0.672 local terms energy: -102.550961 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -13.987 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: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -314.761155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.761155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.761155 (E_RNA) where: Base-Base interactions energy: -213.850 where: short stacking energy: -85.179 Base-Backbone interact. energy: -0.089 local terms energy: -100.822721 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -307.634986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.634986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.634986 (E_RNA) where: Base-Base interactions energy: -209.867 where: short stacking energy: -82.851 Base-Backbone interact. energy: 0.023 local terms energy: -97.791057 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -187.134584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.134584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.134584 (E_RNA) where: Base-Base interactions energy: -107.062 where: short stacking energy: -61.764 Base-Backbone interact. energy: -1.590 local terms energy: -78.482763 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -116.437569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.437569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.437569 (E_RNA) where: Base-Base interactions energy: -37.364 where: short stacking energy: -32.675 Base-Backbone interact. energy: -0.444 local terms energy: -78.628781 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -120.419171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.419171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.419171 (E_RNA) where: Base-Base interactions energy: -42.601 where: short stacking energy: -42.498 Base-Backbone interact. energy: -0.574 local terms energy: -77.244194 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -394.136850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.136850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.136850 (E_RNA) where: Base-Base interactions energy: -275.041 where: short stacking energy: -126.765 Base-Backbone interact. energy: -0.006 local terms energy: -119.090515 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -383.176336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.176336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.176336 (E_RNA) where: Base-Base interactions energy: -260.521 where: short stacking energy: -112.324 Base-Backbone interact. energy: -0.005 local terms energy: -122.650213 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -35.342 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: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -374.775510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.775510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.775510 (E_RNA) where: Base-Base interactions energy: -255.622 where: short stacking energy: -116.560 Base-Backbone interact. energy: -0.074 local terms energy: -119.080348 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -357.121264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.121264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.121264 (E_RNA) where: Base-Base interactions energy: -236.269 where: short stacking energy: -105.158 Base-Backbone interact. energy: -0.078 local terms energy: -120.774460 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -17.453 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: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -323.584721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.584721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.584721 (E_RNA) where: Base-Base interactions energy: -222.385 where: short stacking energy: -97.466 Base-Backbone interact. energy: 0.131 local terms energy: -101.330520 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -332.567077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.567077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.567077 (E_RNA) where: Base-Base interactions energy: -216.336 where: short stacking energy: -93.733 Base-Backbone interact. energy: -0.375 local terms energy: -115.856141 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -310.923903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.923903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.923903 (E_RNA) where: Base-Base interactions energy: -213.290 where: short stacking energy: -81.268 Base-Backbone interact. energy: -0.160 local terms energy: -97.473980 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -174.299606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.299606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.299606 (E_RNA) where: Base-Base interactions energy: -91.735 where: short stacking energy: -39.951 Base-Backbone interact. energy: 1.791 local terms energy: -84.354975 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -6.080 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: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -114.185061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.185061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.185061 (E_RNA) where: Base-Base interactions energy: -42.623 where: short stacking energy: -20.216 Base-Backbone interact. energy: -0.242 local terms energy: -71.320821 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -7.150 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: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -108.831261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.831261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.831261 (E_RNA) where: Base-Base interactions energy: -39.939 where: short stacking energy: -39.939 Base-Backbone interact. energy: -0.379 local terms energy: -68.513432 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -2.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -397.011536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.011536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.011536 (E_RNA) where: Base-Base interactions energy: -274.111 where: short stacking energy: -125.830 Base-Backbone interact. energy: -0.312 local terms energy: -122.588971 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -17.268 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: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -394.777359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.777359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.777359 (E_RNA) where: Base-Base interactions energy: -265.817 where: short stacking energy: -120.638 Base-Backbone interact. energy: -0.001 local terms energy: -128.959670 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -20.115 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: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -375.321410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.321410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.321410 (E_RNA) where: Base-Base interactions energy: -258.880 where: short stacking energy: -113.058 Base-Backbone interact. energy: -0.109 local terms energy: -116.332061 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -372.520917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.520917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.520917 (E_RNA) where: Base-Base interactions energy: -250.113 where: short stacking energy: -108.705 Base-Backbone interact. energy: -0.057 local terms energy: -122.351397 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -34.866 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: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -332.888778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.888778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.888778 (E_RNA) where: Base-Base interactions energy: -234.248 where: short stacking energy: -100.227 Base-Backbone interact. energy: 0.227 local terms energy: -98.867529 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -313.494581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.494581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.494581 (E_RNA) where: Base-Base interactions energy: -224.576 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.059 local terms energy: -88.860010 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -294.063866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.063866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.063866 (E_RNA) where: Base-Base interactions energy: -198.014 where: short stacking energy: -70.689 Base-Backbone interact. energy: -1.540 local terms energy: -94.509684 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -21.857 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: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -126.946357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.946357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.946357 (E_RNA) where: Base-Base interactions energy: -56.424 where: short stacking energy: -31.597 Base-Backbone interact. energy: -0.353 local terms energy: -70.170119 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -6.524 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: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -106.040411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.040411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.040411 (E_RNA) where: Base-Base interactions energy: -43.963 where: short stacking energy: -40.530 Base-Backbone interact. energy: -0.231 local terms energy: -61.846307 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -9.890 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -114.855894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.855894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.855894 (E_RNA) where: Base-Base interactions energy: -45.413 where: short stacking energy: -39.155 Base-Backbone interact. energy: -0.037 local terms energy: -69.406561 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -12.217 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: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -393.342807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.342807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.342807 (E_RNA) where: Base-Base interactions energy: -273.590 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.306 local terms energy: -119.446620 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -391.745402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.745402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.745402 (E_RNA) where: Base-Base interactions energy: -268.204 where: short stacking energy: -123.308 Base-Backbone interact. energy: -0.607 local terms energy: -122.933701 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -38.903 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: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -374.253174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.253174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.253174 (E_RNA) where: Base-Base interactions energy: -252.461 where: short stacking energy: -109.912 Base-Backbone interact. energy: -0.649 local terms energy: -121.142891 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -363.757480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.757480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.757480 (E_RNA) where: Base-Base interactions energy: -260.538 where: short stacking energy: -124.317 Base-Backbone interact. energy: -0.053 local terms energy: -103.166763 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -6.431 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: 219 Temperature: 1.100000 Total energy: -336.097636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.097636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.097636 (E_RNA) where: Base-Base interactions energy: -219.931 where: short stacking energy: -97.217 Base-Backbone interact. energy: -0.289 local terms energy: -115.877941 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -317.171073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.171073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.171073 (E_RNA) where: Base-Base interactions energy: -211.627 where: short stacking energy: -94.623 Base-Backbone interact. energy: -0.470 local terms energy: -105.074037 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -313.036544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.036544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.036544 (E_RNA) where: Base-Base interactions energy: -219.259 where: short stacking energy: -83.629 Base-Backbone interact. energy: -0.553 local terms energy: -93.224532 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -126.470361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.470361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.470361 (E_RNA) where: Base-Base interactions energy: -50.172 where: short stacking energy: -38.270 Base-Backbone interact. energy: -0.385 local terms energy: -75.913578 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -9.730 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: 219 Temperature: 1.300000 Total energy: -133.037556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.037556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.037556 (E_RNA) where: Base-Base interactions energy: -51.795 where: short stacking energy: -51.789 Base-Backbone interact. energy: 0.637 local terms energy: -81.879454 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -12.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -110.291408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.291408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.291408 (E_RNA) where: Base-Base interactions energy: -44.907 where: short stacking energy: -30.655 Base-Backbone interact. energy: -0.257 local terms energy: -65.127810 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -7.090 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -395.076359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.076359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.076359 (E_RNA) where: Base-Base interactions energy: -272.319 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.308 local terms energy: -122.449964 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -22.227 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: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -393.011731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.011731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.011731 (E_RNA) where: Base-Base interactions energy: -271.898 where: short stacking energy: -117.521 Base-Backbone interact. energy: -0.279 local terms energy: -120.834764 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -389.418228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.418228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.418228 (E_RNA) where: Base-Base interactions energy: -261.157 where: short stacking energy: -115.573 Base-Backbone interact. energy: -0.565 local terms energy: -127.695707 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -350.944301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.944301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.944301 (E_RNA) where: Base-Base interactions energy: -238.075 where: short stacking energy: -103.244 Base-Backbone interact. energy: -0.123 local terms energy: -112.746381 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -327.482689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.482689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.482689 (E_RNA) where: Base-Base interactions energy: -217.155 where: short stacking energy: -91.598 Base-Backbone interact. energy: -0.172 local terms energy: -110.156153 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -312.579615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.579615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.579615 (E_RNA) where: Base-Base interactions energy: -230.926 where: short stacking energy: -92.020 Base-Backbone interact. energy: -0.172 local terms energy: -81.481350 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -9.916 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -285.364623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.364623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.364623 (E_RNA) where: Base-Base interactions energy: -194.628 where: short stacking energy: -75.994 Base-Backbone interact. energy: -0.133 local terms energy: -90.603964 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -138.295691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.295691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.295691 (E_RNA) where: Base-Base interactions energy: -68.628 where: short stacking energy: -37.047 Base-Backbone interact. energy: -0.598 local terms energy: -69.069230 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: 2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -110.555248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.555248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.555248 (E_RNA) where: Base-Base interactions energy: -38.771 where: short stacking energy: -38.095 Base-Backbone interact. energy: 2.772 local terms energy: -74.556499 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -118.268799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.268799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.268799 (E_RNA) where: Base-Base interactions energy: -46.026 where: short stacking energy: -38.499 Base-Backbone interact. energy: 0.456 local terms energy: -72.698871 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -9.287 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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -396.079607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.079607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.079607 (E_RNA) where: Base-Base interactions energy: -270.169 where: short stacking energy: -118.731 Base-Backbone interact. energy: -0.088 local terms energy: -125.822708 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -34.296 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: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -388.024328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.024328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.024328 (E_RNA) where: Base-Base interactions energy: -267.069 where: short stacking energy: -121.180 Base-Backbone interact. energy: 0.995 local terms energy: -121.950461 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -386.872688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.872688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.872688 (E_RNA) where: Base-Base interactions energy: -260.596 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.055 local terms energy: -126.221805 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -372.214188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.214188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.214188 (E_RNA) where: Base-Base interactions energy: -248.915 where: short stacking energy: -111.601 Base-Backbone interact. energy: 0.183 local terms energy: -123.481937 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -318.617806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.617806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.617806 (E_RNA) where: Base-Base interactions energy: -214.348 where: short stacking energy: -86.719 Base-Backbone interact. energy: -1.606 local terms energy: -102.663588 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -306.741025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.741025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.741025 (E_RNA) where: Base-Base interactions energy: -205.588 where: short stacking energy: -83.082 Base-Backbone interact. energy: -0.272 local terms energy: -100.881402 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -311.886540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.886540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.886540 (E_RNA) where: Base-Base interactions energy: -211.339 where: short stacking energy: -79.697 Base-Backbone interact. energy: -1.084 local terms energy: -99.462937 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -146.304204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.304204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.304204 (E_RNA) where: Base-Base interactions energy: -60.480 where: short stacking energy: -55.709 Base-Backbone interact. energy: 0.444 local terms energy: -86.268139 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -122.609931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.609931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.609931 (E_RNA) where: Base-Base interactions energy: -49.548 where: short stacking energy: -31.413 Base-Backbone interact. energy: 0.755 local terms energy: -73.817266 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: 2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -116.330540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.330540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.330540 (E_RNA) where: Base-Base interactions energy: -46.618 where: short stacking energy: -42.790 Base-Backbone interact. energy: -0.159 local terms energy: -69.553961 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -395.641452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.641452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.641452 (E_RNA) where: Base-Base interactions energy: -269.365 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.619 local terms energy: -125.657893 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -18.461 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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -381.859719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.859719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.859719 (E_RNA) where: Base-Base interactions energy: -260.321 where: short stacking energy: -111.259 Base-Backbone interact. energy: -0.702 local terms energy: -120.837515 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -373.012502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.012502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.012502 (E_RNA) where: Base-Base interactions energy: -260.288 where: short stacking energy: -114.006 Base-Backbone interact. energy: -0.308 local terms energy: -112.416744 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -372.101718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.101718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.101718 (E_RNA) where: Base-Base interactions energy: -258.022 where: short stacking energy: -117.010 Base-Backbone interact. energy: -0.048 local terms energy: -114.032476 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -325.451909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.451909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.451909 (E_RNA) where: Base-Base interactions energy: -218.156 where: short stacking energy: -96.570 Base-Backbone interact. energy: -0.004 local terms energy: -107.291093 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -300.234299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.234299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.234299 (E_RNA) where: Base-Base interactions energy: -206.708 where: short stacking energy: -90.108 Base-Backbone interact. energy: -0.199 local terms energy: -93.327159 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -307.724722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.724722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.724722 (E_RNA) where: Base-Base interactions energy: -207.402 where: short stacking energy: -86.049 Base-Backbone interact. energy: -0.064 local terms energy: -100.259285 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -117.651769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.651769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.651769 (E_RNA) where: Base-Base interactions energy: -48.889 where: short stacking energy: -31.941 Base-Backbone interact. energy: 2.865 local terms energy: -71.628275 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -113.011658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.011658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.011658 (E_RNA) where: Base-Base interactions energy: -39.232 where: short stacking energy: -38.618 Base-Backbone interact. energy: -0.541 local terms energy: -73.238605 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -111.024630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.024630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.024630 (E_RNA) where: Base-Base interactions energy: -34.647 where: short stacking energy: -30.440 Base-Backbone interact. energy: -0.409 local terms energy: -75.969323 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: 4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -396.901175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.901175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.901175 (E_RNA) where: Base-Base interactions energy: -264.145 where: short stacking energy: -121.727 Base-Backbone interact. energy: -0.001 local terms energy: -132.754932 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -388.837371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.837371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.837371 (E_RNA) where: Base-Base interactions energy: -264.274 where: short stacking energy: -124.276 Base-Backbone interact. energy: -0.285 local terms energy: -124.278782 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -35.594 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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -378.141739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.141739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.141739 (E_RNA) where: Base-Base interactions energy: -258.537 where: short stacking energy: -115.201 Base-Backbone interact. energy: 0.600 local terms energy: -120.205300 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -34.810 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -375.467558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.467558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.467558 (E_RNA) where: Base-Base interactions energy: -259.351 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.660 local terms energy: -115.456622 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -30.010 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: 223 Temperature: 1.100000 Total energy: -323.260452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.260452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.260452 (E_RNA) where: Base-Base interactions energy: -218.671 where: short stacking energy: -95.325 Base-Backbone interact. energy: -0.325 local terms energy: -104.264148 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -323.855145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.855145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.855145 (E_RNA) where: Base-Base interactions energy: -223.597 where: short stacking energy: -84.988 Base-Backbone interact. energy: -0.465 local terms energy: -99.793644 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -282.028962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.028962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.028962 (E_RNA) where: Base-Base interactions energy: -179.859 where: short stacking energy: -66.061 Base-Backbone interact. energy: -0.210 local terms energy: -101.959690 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -149.158459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.158459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.158459 (E_RNA) where: Base-Base interactions energy: -72.146 where: short stacking energy: -48.790 Base-Backbone interact. energy: -0.293 local terms energy: -76.719108 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -10.085 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -15.273 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: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -110.919334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.919334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.919334 (E_RNA) where: Base-Base interactions energy: -26.467 where: short stacking energy: -20.705 Base-Backbone interact. energy: -0.915 local terms energy: -83.537528 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -103.085186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.085186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.085186 (E_RNA) where: Base-Base interactions energy: -32.454 where: short stacking energy: -24.345 Base-Backbone interact. energy: -0.290 local terms energy: -70.341100 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -14.299 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: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -396.916659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.916659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.916659 (E_RNA) where: Base-Base interactions energy: -271.429 where: short stacking energy: -127.062 Base-Backbone interact. energy: -0.283 local terms energy: -125.204605 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -38.544 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: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -386.947749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.947749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.947749 (E_RNA) where: Base-Base interactions energy: -262.090 where: short stacking energy: -118.750 Base-Backbone interact. energy: -0.002 local terms energy: -124.855798 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -36.998 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -374.441606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.441606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.441606 (E_RNA) where: Base-Base interactions energy: -258.979 where: short stacking energy: -113.533 Base-Backbone interact. energy: -0.580 local terms energy: -114.882550 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -361.372550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.372550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.372550 (E_RNA) where: Base-Base interactions energy: -246.504 where: short stacking energy: -106.120 Base-Backbone interact. energy: -0.008 local terms energy: -114.860166 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -30.117 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: 224 Temperature: 1.100000 Total energy: -328.736111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.736111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.736111 (E_RNA) where: Base-Base interactions energy: -225.042 where: short stacking energy: -87.006 Base-Backbone interact. energy: -0.057 local terms energy: -103.636695 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -302.180548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.180548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.180548 (E_RNA) where: Base-Base interactions energy: -203.652 where: short stacking energy: -85.445 Base-Backbone interact. energy: -0.112 local terms energy: -98.416624 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -25.420 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: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -273.897328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.897328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.897328 (E_RNA) where: Base-Base interactions energy: -178.869 where: short stacking energy: -80.513 Base-Backbone interact. energy: -0.273 local terms energy: -94.754714 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -167.888308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.888308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.888308 (E_RNA) where: Base-Base interactions energy: -96.230 where: short stacking energy: -49.007 Base-Backbone interact. energy: -0.155 local terms energy: -71.503614 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -6.210 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: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -110.488033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.488033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.488033 (E_RNA) where: Base-Base interactions energy: -42.854 where: short stacking energy: -30.892 Base-Backbone interact. energy: -0.306 local terms energy: -67.328222 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -15.456 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: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -123.222095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.222095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.222095 (E_RNA) where: Base-Base interactions energy: -51.091 where: short stacking energy: -34.638 Base-Backbone interact. energy: 0.302 local terms energy: -72.433407 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: 1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -400.930351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.930351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.930351 (E_RNA) where: Base-Base interactions energy: -270.710 where: short stacking energy: -126.564 Base-Backbone interact. energy: -0.001 local terms energy: -130.219877 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -38.056 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: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -389.953090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.953090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.953090 (E_RNA) where: Base-Base interactions energy: -258.178 where: short stacking energy: -115.930 Base-Backbone interact. energy: -0.367 local terms energy: -131.408688 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -389.733327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.733327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.733327 (E_RNA) where: Base-Base interactions energy: -266.120 where: short stacking energy: -121.837 Base-Backbone interact. energy: -0.766 local terms energy: -122.847352 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -18.439 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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -334.517740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.517740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.517740 (E_RNA) where: Base-Base interactions energy: -218.865 where: short stacking energy: -84.943 Base-Backbone interact. energy: -0.821 local terms energy: -114.831543 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -359.078405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.078405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.078405 (E_RNA) where: Base-Base interactions energy: -245.840 where: short stacking energy: -112.691 Base-Backbone interact. energy: -0.014 local terms energy: -113.224813 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -328.758220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.758220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.758220 (E_RNA) where: Base-Base interactions energy: -224.113 where: short stacking energy: -90.145 Base-Backbone interact. energy: -0.316 local terms energy: -104.329241 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -296.636053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.636053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.636053 (E_RNA) where: Base-Base interactions energy: -188.992 where: short stacking energy: -78.526 Base-Backbone interact. energy: -0.164 local terms energy: -107.480116 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -14.926 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: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -112.847724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.847724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.847724 (E_RNA) where: Base-Base interactions energy: -40.244 where: short stacking energy: -34.488 Base-Backbone interact. energy: -0.449 local terms energy: -72.154257 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: 2.637 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: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -140.589867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.589867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.589867 (E_RNA) where: Base-Base interactions energy: -68.901 where: short stacking energy: -36.513 Base-Backbone interact. energy: 1.318 local terms energy: -73.006671 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -116.042796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.042796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.042796 (E_RNA) where: Base-Base interactions energy: -46.040 where: short stacking energy: -43.135 Base-Backbone interact. energy: -0.271 local terms energy: -69.731275 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -3.554 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: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -395.101816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.101816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.101816 (E_RNA) where: Base-Base interactions energy: -262.620 where: short stacking energy: -116.523 Base-Backbone interact. energy: -0.075 local terms energy: -132.407229 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -34.643 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: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -389.925293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.925293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.925293 (E_RNA) where: Base-Base interactions energy: -267.985 where: short stacking energy: -122.765 Base-Backbone interact. energy: -0.040 local terms energy: -121.900523 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -368.399516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.399516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.399516 (E_RNA) where: Base-Base interactions energy: -237.836 where: short stacking energy: -110.787 Base-Backbone interact. energy: -0.183 local terms energy: -130.380805 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -354.856335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.856335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.856335 (E_RNA) where: Base-Base interactions energy: -235.646 where: short stacking energy: -101.517 Base-Backbone interact. energy: -0.203 local terms energy: -119.008104 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -379.607452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.607452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.607452 (E_RNA) where: Base-Base interactions energy: -263.632 where: short stacking energy: -117.089 Base-Backbone interact. energy: -0.309 local terms energy: -115.665790 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -34.387 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: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -323.756713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.756713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.756713 (E_RNA) where: Base-Base interactions energy: -207.861 where: short stacking energy: -90.756 Base-Backbone interact. energy: -0.168 local terms energy: -115.726958 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -296.139661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.139661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.139661 (E_RNA) where: Base-Base interactions energy: -214.579 where: short stacking energy: -80.208 Base-Backbone interact. energy: -0.168 local terms energy: -81.393029 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -9.415 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: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -130.156503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.156503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.156503 (E_RNA) where: Base-Base interactions energy: -55.904 where: short stacking energy: -31.295 Base-Backbone interact. energy: -0.625 local terms energy: -73.627221 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -121.516395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.516395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.516395 (E_RNA) where: Base-Base interactions energy: -45.216 where: short stacking energy: -39.465 Base-Backbone interact. energy: -0.037 local terms energy: -76.263690 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -119.224769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.224769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.224769 (E_RNA) where: Base-Base interactions energy: -48.811 where: short stacking energy: -48.286 Base-Backbone interact. energy: -0.430 local terms energy: -69.983984 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -387.177395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.177395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.177395 (E_RNA) where: Base-Base interactions energy: -259.644 where: short stacking energy: -112.558 Base-Backbone interact. energy: -0.020 local terms energy: -127.513517 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -383.933028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.933028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.933028 (E_RNA) where: Base-Base interactions energy: -257.097 where: short stacking energy: -110.282 Base-Backbone interact. energy: -0.598 local terms energy: -126.238210 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -377.181022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.181022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.181022 (E_RNA) where: Base-Base interactions energy: -259.988 where: short stacking energy: -120.197 Base-Backbone interact. energy: -0.000 local terms energy: -117.193016 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -369.687043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.687043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.687043 (E_RNA) where: Base-Base interactions energy: -256.324 where: short stacking energy: -106.115 Base-Backbone interact. energy: -0.786 local terms energy: -112.576831 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -35.700 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: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -343.772068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.772068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.772068 (E_RNA) where: Base-Base interactions energy: -230.968 where: short stacking energy: -91.177 Base-Backbone interact. energy: -0.181 local terms energy: -112.622758 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -27.561 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: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -306.768030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.768030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.768030 (E_RNA) where: Base-Base interactions energy: -212.381 where: short stacking energy: -80.663 Base-Backbone interact. energy: -0.125 local terms energy: -94.261328 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -309.074905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.074905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.074905 (E_RNA) where: Base-Base interactions energy: -212.131 where: short stacking energy: -91.905 Base-Backbone interact. energy: -0.064 local terms energy: -96.879535 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -18.876 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -118.342413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.342413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.342413 (E_RNA) where: Base-Base interactions energy: -53.788 where: short stacking energy: -43.747 Base-Backbone interact. energy: -0.225 local terms energy: -64.329597 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -127.544974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.544974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.544974 (E_RNA) where: Base-Base interactions energy: -59.377 where: short stacking energy: -45.584 Base-Backbone interact. energy: -0.075 local terms energy: -68.092995 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -110.575745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.575745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.575745 (E_RNA) where: Base-Base interactions energy: -41.383 where: short stacking energy: -41.483 Base-Backbone interact. energy: -0.174 local terms energy: -69.019035 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -394.748424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.748424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.748424 (E_RNA) where: Base-Base interactions energy: -264.689 where: short stacking energy: -120.743 Base-Backbone interact. energy: -0.737 local terms energy: -129.322711 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -390.017851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.017851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.017851 (E_RNA) where: Base-Base interactions energy: -252.334 where: short stacking energy: -112.130 Base-Backbone interact. energy: -0.010 local terms energy: -137.674504 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -37.732 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: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -388.517181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.517181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.517181 (E_RNA) where: Base-Base interactions energy: -252.356 where: short stacking energy: -119.054 Base-Backbone interact. energy: -0.033 local terms energy: -136.128688 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -372.297492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.297492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.297492 (E_RNA) where: Base-Base interactions energy: -254.942 where: short stacking energy: -108.836 Base-Backbone interact. energy: -0.909 local terms energy: -116.447105 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -337.392022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.392022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.392022 (E_RNA) where: Base-Base interactions energy: -227.683 where: short stacking energy: -84.014 Base-Backbone interact. energy: -0.605 local terms energy: -109.103290 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -28.858 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: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -303.398560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.398560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.398560 (E_RNA) where: Base-Base interactions energy: -198.105 where: short stacking energy: -80.076 Base-Backbone interact. energy: -0.590 local terms energy: -104.704360 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -303.568581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.568581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.568581 (E_RNA) where: Base-Base interactions energy: -212.760 where: short stacking energy: -89.542 Base-Backbone interact. energy: -0.377 local terms energy: -90.430943 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -121.193147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.193147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.193147 (E_RNA) where: Base-Base interactions energy: -51.622 where: short stacking energy: -50.763 Base-Backbone interact. energy: 0.098 local terms energy: -69.669132 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -9.514 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -106.664779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.664779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.664779 (E_RNA) where: Base-Base interactions energy: -34.490 where: short stacking energy: -31.230 Base-Backbone interact. energy: -0.323 local terms energy: -71.851605 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: 1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -111.690873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.690873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.690873 (E_RNA) where: Base-Base interactions energy: -40.980 where: short stacking energy: -31.279 Base-Backbone interact. energy: -0.268 local terms energy: -70.442703 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -385.386224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.386224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.386224 (E_RNA) where: Base-Base interactions energy: -257.325 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.602 local terms energy: -127.458973 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -37.379 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: 229 Temperature: 0.950000 Total energy: -395.298473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.298473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.298473 (E_RNA) where: Base-Base interactions energy: -265.574 where: short stacking energy: -114.436 Base-Backbone interact. energy: -0.487 local terms energy: -129.237448 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -380.329360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.329360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.329360 (E_RNA) where: Base-Base interactions energy: -256.417 where: short stacking energy: -113.834 Base-Backbone interact. energy: -0.002 local terms energy: -123.910869 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -371.790589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.790589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.790589 (E_RNA) where: Base-Base interactions energy: -259.450 where: short stacking energy: -109.561 Base-Backbone interact. energy: -0.593 local terms energy: -111.747135 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -33.046 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: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -329.574938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.574938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.574938 (E_RNA) where: Base-Base interactions energy: -216.485 where: short stacking energy: -85.675 Base-Backbone interact. energy: -0.392 local terms energy: -112.698564 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -309.659648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.659648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.659648 (E_RNA) where: Base-Base interactions energy: -214.375 where: short stacking energy: -85.812 Base-Backbone interact. energy: -0.506 local terms energy: -94.778502 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -307.147384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.147384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.147384 (E_RNA) where: Base-Base interactions energy: -207.478 where: short stacking energy: -93.195 Base-Backbone interact. energy: -0.022 local terms energy: -99.647605 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -116.813208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.813208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.813208 (E_RNA) where: Base-Base interactions energy: -51.110 where: short stacking energy: -37.113 Base-Backbone interact. energy: -0.255 local terms energy: -65.448550 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -4.880 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: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -110.093260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.093260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.093260 (E_RNA) where: Base-Base interactions energy: -31.955 where: short stacking energy: -26.259 Base-Backbone interact. energy: 0.457 local terms energy: -78.595423 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -7.230 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: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -104.854993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.854993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.854993 (E_RNA) where: Base-Base interactions energy: -44.076 where: short stacking energy: -36.078 Base-Backbone interact. energy: 0.430 local terms energy: -61.208938 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: 0.178 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: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -390.003682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.003682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.003682 (E_RNA) where: Base-Base interactions energy: -261.025 where: short stacking energy: -118.011 Base-Backbone interact. energy: -1.643 local terms energy: -127.334887 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -397.301966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.301966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.301966 (E_RNA) where: Base-Base interactions energy: -271.332 where: short stacking energy: -117.308 Base-Backbone interact. energy: -0.598 local terms energy: -125.372059 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -34.858 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: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -377.120070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.120070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.120070 (E_RNA) where: Base-Base interactions energy: -255.850 where: short stacking energy: -116.852 Base-Backbone interact. energy: -0.005 local terms energy: -121.264468 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -36.232 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -366.863042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.863042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.863042 (E_RNA) where: Base-Base interactions energy: -258.972 where: short stacking energy: -108.976 Base-Backbone interact. energy: -0.324 local terms energy: -107.566460 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -32.304 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: 230 Temperature: 1.100000 Total energy: -317.901021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.901021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.901021 (E_RNA) where: Base-Base interactions energy: -209.050 where: short stacking energy: -95.763 Base-Backbone interact. energy: -0.308 local terms energy: -108.542937 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -24.770 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: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -326.336761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.336761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.336761 (E_RNA) where: Base-Base interactions energy: -224.368 where: short stacking energy: -93.805 Base-Backbone interact. energy: -0.056 local terms energy: -101.912665 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -28.862 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -287.241270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.241270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.241270 (E_RNA) where: Base-Base interactions energy: -198.142 where: short stacking energy: -85.298 Base-Backbone interact. energy: -0.126 local terms energy: -88.973822 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -121.668622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.668622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.668622 (E_RNA) where: Base-Base interactions energy: -46.471 where: short stacking energy: -38.553 Base-Backbone interact. energy: -0.069 local terms energy: -75.128404 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: 0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -112.771296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.771296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.771296 (E_RNA) where: Base-Base interactions energy: -41.055 where: short stacking energy: -41.055 Base-Backbone interact. energy: -0.263 local terms energy: -71.452714 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -99.632865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.632865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.632865 (E_RNA) where: Base-Base interactions energy: -34.555 where: short stacking energy: -24.747 Base-Backbone interact. energy: -0.230 local terms energy: -64.847277 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: 4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -393.065507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.065507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.065507 (E_RNA) where: Base-Base interactions energy: -263.933 where: short stacking energy: -111.036 Base-Backbone interact. energy: -0.620 local terms energy: -128.511901 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -391.052418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.052418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.052418 (E_RNA) where: Base-Base interactions energy: -262.956 where: short stacking energy: -116.957 Base-Backbone interact. energy: 0.095 local terms energy: -128.191430 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -36.667 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: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -379.910213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.910213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.910213 (E_RNA) where: Base-Base interactions energy: -256.202 where: short stacking energy: -118.076 Base-Backbone interact. energy: -0.176 local terms energy: -123.532399 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -35.479 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: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -369.035317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.035317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.035317 (E_RNA) where: Base-Base interactions energy: -247.615 where: short stacking energy: -105.998 Base-Backbone interact. energy: 1.412 local terms energy: -122.832237 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -38.852 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: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -306.212667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.212667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.212667 (E_RNA) where: Base-Base interactions energy: -212.634 where: short stacking energy: -84.635 Base-Backbone interact. energy: -0.250 local terms energy: -93.328503 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -316.397489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.397489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.397489 (E_RNA) where: Base-Base interactions energy: -222.138 where: short stacking energy: -96.224 Base-Backbone interact. energy: 0.446 local terms energy: -94.704630 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -16.090 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -260.822677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.822677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.822677 (E_RNA) where: Base-Base interactions energy: -164.300 where: short stacking energy: -72.977 Base-Backbone interact. energy: -0.042 local terms energy: -96.480545 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -127.191118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.191118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.191118 (E_RNA) where: Base-Base interactions energy: -50.286 where: short stacking energy: -48.422 Base-Backbone interact. energy: -0.337 local terms energy: -76.567899 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -127.932432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.932432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.932432 (E_RNA) where: Base-Base interactions energy: -61.627 where: short stacking energy: -39.492 Base-Backbone interact. energy: -1.188 local terms energy: -65.117674 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -119.856829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.856829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.856829 (E_RNA) where: Base-Base interactions energy: -61.547 where: short stacking energy: -27.730 Base-Backbone interact. energy: 1.448 local terms energy: -59.757248 where: bonds (distance) C4'-P energy: -7.437 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: 0.903 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: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -394.265318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.265318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.265318 (E_RNA) where: Base-Base interactions energy: -268.100 where: short stacking energy: -123.238 Base-Backbone interact. energy: -0.042 local terms energy: -126.123127 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -20.782 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -395.547336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.547336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.547336 (E_RNA) where: Base-Base interactions energy: -273.254 where: short stacking energy: -124.312 Base-Backbone interact. energy: -0.745 local terms energy: -121.548793 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -33.721 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: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -384.239759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.239759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.239759 (E_RNA) where: Base-Base interactions energy: -269.313 where: short stacking energy: -118.697 Base-Backbone interact. energy: -0.864 local terms energy: -114.061978 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -35.972 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: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -377.282611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.282611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.282611 (E_RNA) where: Base-Base interactions energy: -254.036 where: short stacking energy: -110.954 Base-Backbone interact. energy: -0.005 local terms energy: -123.241956 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -323.186417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.186417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.186417 (E_RNA) where: Base-Base interactions energy: -219.891 where: short stacking energy: -95.025 Base-Backbone interact. energy: -0.315 local terms energy: -102.980212 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -17.668 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: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -317.174733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.174733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.174733 (E_RNA) where: Base-Base interactions energy: -221.833 where: short stacking energy: -89.949 Base-Backbone interact. energy: 0.799 local terms energy: -96.141257 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -23.131 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: 232 Temperature: 1.200000 Total energy: -297.250136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.250136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.250136 (E_RNA) where: Base-Base interactions energy: -207.447 where: short stacking energy: -88.540 Base-Backbone interact. energy: -0.856 local terms energy: -88.947378 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -22.981 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: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -122.320778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.320778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.320778 (E_RNA) where: Base-Base interactions energy: -63.599 where: short stacking energy: -39.044 Base-Backbone interact. energy: 0.397 local terms energy: -59.118986 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: 3.211 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: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -112.438877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.438877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.438877 (E_RNA) where: Base-Base interactions energy: -46.198 where: short stacking energy: -35.793 Base-Backbone interact. energy: -1.822 local terms energy: -64.417998 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: 3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -126.194569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.194569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.194569 (E_RNA) where: Base-Base interactions energy: -60.999 where: short stacking energy: -35.143 Base-Backbone interact. energy: 0.082 local terms energy: -65.276855 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -11.554 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: 233 Temperature: 0.900000 Total energy: -381.251602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.251602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.251602 (E_RNA) where: Base-Base interactions energy: -255.362 where: short stacking energy: -113.469 Base-Backbone interact. energy: -0.097 local terms energy: -125.792633 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -35.558 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -387.611016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.611016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.611016 (E_RNA) where: Base-Base interactions energy: -266.085 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.002 local terms energy: -121.524706 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -34.975 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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -385.446595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.446595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.446595 (E_RNA) where: Base-Base interactions energy: -262.417 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.058 local terms energy: -122.971748 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -367.449345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.449345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.449345 (E_RNA) where: Base-Base interactions energy: -245.331 where: short stacking energy: -113.860 Base-Backbone interact. energy: -0.281 local terms energy: -121.836952 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -328.844080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.844080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.844080 (E_RNA) where: Base-Base interactions energy: -223.099 where: short stacking energy: -86.772 Base-Backbone interact. energy: -2.084 local terms energy: -103.661930 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -329.199360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.199360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.199360 (E_RNA) where: Base-Base interactions energy: -224.381 where: short stacking energy: -92.123 Base-Backbone interact. energy: -1.624 local terms energy: -103.194503 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -302.170725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.170725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.170725 (E_RNA) where: Base-Base interactions energy: -203.855 where: short stacking energy: -78.387 Base-Backbone interact. energy: 1.247 local terms energy: -99.562836 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -23.265 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: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -136.661545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.661545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.661545 (E_RNA) where: Base-Base interactions energy: -47.318 where: short stacking energy: -34.278 Base-Backbone interact. energy: -0.193 local terms energy: -89.150330 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -135.472188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.472188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.472188 (E_RNA) where: Base-Base interactions energy: -62.562 where: short stacking energy: -47.450 Base-Backbone interact. energy: -0.063 local terms energy: -72.847309 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -11.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -140.249280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.249280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.249280 (E_RNA) where: Base-Base interactions energy: -73.736 where: short stacking energy: -42.680 Base-Backbone interact. energy: -0.602 local terms energy: -65.910838 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -387.259656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.259656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.259656 (E_RNA) where: Base-Base interactions energy: -259.424 where: short stacking energy: -109.674 Base-Backbone interact. energy: -0.003 local terms energy: -127.833468 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -380.634122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.634122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.634122 (E_RNA) where: Base-Base interactions energy: -256.359 where: short stacking energy: -117.936 Base-Backbone interact. energy: -0.225 local terms energy: -124.050008 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -378.689605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.689605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.689605 (E_RNA) where: Base-Base interactions energy: -257.777 where: short stacking energy: -120.793 Base-Backbone interact. energy: -0.001 local terms energy: -120.911546 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -18.177 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: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -376.946506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.946506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.946506 (E_RNA) where: Base-Base interactions energy: -243.747 where: short stacking energy: -114.198 Base-Backbone interact. energy: -0.003 local terms energy: -133.196627 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -323.738673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.738673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.738673 (E_RNA) where: Base-Base interactions energy: -221.634 where: short stacking energy: -89.757 Base-Backbone interact. energy: -0.274 local terms energy: -101.830575 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -324.942064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.942064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.942064 (E_RNA) where: Base-Base interactions energy: -225.301 where: short stacking energy: -93.900 Base-Backbone interact. energy: -0.581 local terms energy: -99.060678 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -29.632 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -307.560285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.560285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.560285 (E_RNA) where: Base-Base interactions energy: -213.001 where: short stacking energy: -88.018 Base-Backbone interact. energy: -0.292 local terms energy: -94.266609 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -21.973 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: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -122.976389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.976389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.976389 (E_RNA) where: Base-Base interactions energy: -43.076 where: short stacking energy: -36.559 Base-Backbone interact. energy: -0.266 local terms energy: -79.634664 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: 1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -121.327833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.327833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.327833 (E_RNA) where: Base-Base interactions energy: -49.542 where: short stacking energy: -46.695 Base-Backbone interact. energy: -0.877 local terms energy: -70.907920 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -113.541234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.541234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.541234 (E_RNA) where: Base-Base interactions energy: -47.911 where: short stacking energy: -42.955 Base-Backbone interact. energy: 0.312 local terms energy: -65.942217 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -8.392 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: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -394.678848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.678848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.678848 (E_RNA) where: Base-Base interactions energy: -268.541 where: short stacking energy: -119.288 Base-Backbone interact. energy: -0.104 local terms energy: -126.033283 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -38.028 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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -383.917398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.917398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.917398 (E_RNA) where: Base-Base interactions energy: -260.043 where: short stacking energy: -117.038 Base-Backbone interact. energy: -0.068 local terms energy: -123.805758 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -357.092366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.092366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.092366 (E_RNA) where: Base-Base interactions energy: -242.786 where: short stacking energy: -108.732 Base-Backbone interact. energy: -0.010 local terms energy: -114.295889 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -376.119328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.119328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.119328 (E_RNA) where: Base-Base interactions energy: -250.966 where: short stacking energy: -113.797 Base-Backbone interact. energy: -0.124 local terms energy: -125.029342 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -20.326 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: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -300.108111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.108111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.108111 (E_RNA) where: Base-Base interactions energy: -204.665 where: short stacking energy: -85.778 Base-Backbone interact. energy: -0.422 local terms energy: -95.021171 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -327.893584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.893584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.893584 (E_RNA) where: Base-Base interactions energy: -228.285 where: short stacking energy: -98.321 Base-Backbone interact. energy: 0.858 local terms energy: -100.466893 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -15.926 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: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -305.336894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.336894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.336894 (E_RNA) where: Base-Base interactions energy: -208.002 where: short stacking energy: -83.762 Base-Backbone interact. energy: -0.387 local terms energy: -96.948479 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -127.918091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.918091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.918091 (E_RNA) where: Base-Base interactions energy: -53.050 where: short stacking energy: -35.982 Base-Backbone interact. energy: -0.327 local terms energy: -74.540973 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -124.879369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.879369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.879369 (E_RNA) where: Base-Base interactions energy: -44.321 where: short stacking energy: -39.808 Base-Backbone interact. energy: -0.677 local terms energy: -79.881417 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -105.464534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.464534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.464534 (E_RNA) where: Base-Base interactions energy: -35.519 where: short stacking energy: -30.712 Base-Backbone interact. energy: -0.142 local terms energy: -69.803621 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: 3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -391.707165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.707165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.707165 (E_RNA) where: Base-Base interactions energy: -261.639 where: short stacking energy: -121.232 Base-Backbone interact. energy: -0.587 local terms energy: -129.481026 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -386.186764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.186764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.186764 (E_RNA) where: Base-Base interactions energy: -259.020 where: short stacking energy: -116.213 Base-Backbone interact. energy: -0.004 local terms energy: -127.162900 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -371.743807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.743807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.743807 (E_RNA) where: Base-Base interactions energy: -254.548 where: short stacking energy: -117.542 Base-Backbone interact. energy: -0.765 local terms energy: -116.431118 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -15.849 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -350.562249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.562249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.562249 (E_RNA) where: Base-Base interactions energy: -243.063 where: short stacking energy: -110.329 Base-Backbone interact. energy: -0.277 local terms energy: -107.222558 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -323.708156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.708156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.708156 (E_RNA) where: Base-Base interactions energy: -211.763 where: short stacking energy: -89.679 Base-Backbone interact. energy: 0.712 local terms energy: -112.656807 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -299.843308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.843308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.843308 (E_RNA) where: Base-Base interactions energy: -203.024 where: short stacking energy: -86.070 Base-Backbone interact. energy: 0.341 local terms energy: -97.160144 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -14.833 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: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -328.266910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.266910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.266910 (E_RNA) where: Base-Base interactions energy: -221.537 where: short stacking energy: -87.184 Base-Backbone interact. energy: -0.078 local terms energy: -106.651565 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -117.155008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.155008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.155008 (E_RNA) where: Base-Base interactions energy: -50.278 where: short stacking energy: -47.028 Base-Backbone interact. energy: -0.425 local terms energy: -66.451805 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -10.041 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -108.051052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.051052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.051052 (E_RNA) where: Base-Base interactions energy: -44.270 where: short stacking energy: -33.057 Base-Backbone interact. energy: 2.087 local terms energy: -65.868316 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: 0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -109.331734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.331734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.331734 (E_RNA) where: Base-Base interactions energy: -33.419 where: short stacking energy: -23.255 Base-Backbone interact. energy: 0.987 local terms energy: -76.900174 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -384.272918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.272918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.272918 (E_RNA) where: Base-Base interactions energy: -257.449 where: short stacking energy: -111.837 Base-Backbone interact. energy: 0.446 local terms energy: -127.269493 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -387.410188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.410188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.410188 (E_RNA) where: Base-Base interactions energy: -264.521 where: short stacking energy: -117.514 Base-Backbone interact. energy: -1.282 local terms energy: -121.607133 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -19.225 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: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -372.721692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.721692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.721692 (E_RNA) where: Base-Base interactions energy: -254.724 where: short stacking energy: -110.326 Base-Backbone interact. energy: -1.457 local terms energy: -116.540386 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -340.640115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.640115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.640115 (E_RNA) where: Base-Base interactions energy: -232.637 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.022 local terms energy: -107.980936 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -29.161 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -359.602861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.602861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.602861 (E_RNA) where: Base-Base interactions energy: -243.557 where: short stacking energy: -97.564 Base-Backbone interact. energy: -0.070 local terms energy: -115.976173 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -32.168 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: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -323.278073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.278073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.278073 (E_RNA) where: Base-Base interactions energy: -221.931 where: short stacking energy: -81.232 Base-Backbone interact. energy: -0.091 local terms energy: -101.256974 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -25.955 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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -293.765776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.765776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.765776 (E_RNA) where: Base-Base interactions energy: -199.192 where: short stacking energy: -82.862 Base-Backbone interact. energy: -0.985 local terms energy: -93.588331 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -117.352252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.352252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.352252 (E_RNA) where: Base-Base interactions energy: -64.255 where: short stacking energy: -34.979 Base-Backbone interact. energy: -1.162 local terms energy: -51.935372 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: 0.277 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: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -122.508078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.508078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.508078 (E_RNA) where: Base-Base interactions energy: -38.996 where: short stacking energy: -36.754 Base-Backbone interact. energy: -1.060 local terms energy: -82.452226 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -100.710663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.710663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.710663 (E_RNA) where: Base-Base interactions energy: -48.116 where: short stacking energy: -33.393 Base-Backbone interact. energy: -0.343 local terms energy: -52.252194 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: 1.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -388.035889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.035889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.035889 (E_RNA) where: Base-Base interactions energy: -267.928 where: short stacking energy: -117.244 Base-Backbone interact. energy: -0.005 local terms energy: -120.102587 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -37.198 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: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -390.052757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.052757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.052757 (E_RNA) where: Base-Base interactions energy: -261.693 where: short stacking energy: -117.237 Base-Backbone interact. energy: -0.065 local terms energy: -128.295585 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -18.893 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: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -376.545460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.545460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.545460 (E_RNA) where: Base-Base interactions energy: -252.620 where: short stacking energy: -110.224 Base-Backbone interact. energy: -0.376 local terms energy: -123.549608 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -344.020391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.020391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.020391 (E_RNA) where: Base-Base interactions energy: -233.122 where: short stacking energy: -101.868 Base-Backbone interact. energy: -0.044 local terms energy: -110.854964 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -330.950907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.950907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.950907 (E_RNA) where: Base-Base interactions energy: -222.204 where: short stacking energy: -91.240 Base-Backbone interact. energy: 0.304 local terms energy: -109.051575 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -357.537735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.537735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.537735 (E_RNA) where: Base-Base interactions energy: -241.264 where: short stacking energy: -112.837 Base-Backbone interact. energy: -0.577 local terms energy: -115.696660 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -16.562 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: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -316.230167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.230167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.230167 (E_RNA) where: Base-Base interactions energy: -218.178 where: short stacking energy: -89.825 Base-Backbone interact. energy: -0.106 local terms energy: -97.945621 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -115.691100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.691100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.691100 (E_RNA) where: Base-Base interactions energy: -53.774 where: short stacking energy: -39.923 Base-Backbone interact. energy: -0.186 local terms energy: -61.730753 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -0.341 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: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -114.508010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.508010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.508010 (E_RNA) where: Base-Base interactions energy: -38.747 where: short stacking energy: -31.482 Base-Backbone interact. energy: 0.553 local terms energy: -76.314083 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -14.491 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: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -100.323099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.323099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.323099 (E_RNA) where: Base-Base interactions energy: -28.705 where: short stacking energy: -26.900 Base-Backbone interact. energy: 0.058 local terms energy: -71.675567 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -393.652936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.652936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.652936 (E_RNA) where: Base-Base interactions energy: -273.166 where: short stacking energy: -118.934 Base-Backbone interact. energy: -0.005 local terms energy: -120.481921 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -388.312450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.312450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.312450 (E_RNA) where: Base-Base interactions energy: -255.725 where: short stacking energy: -111.289 Base-Backbone interact. energy: -0.006 local terms energy: -132.581148 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -378.364809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.364809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.364809 (E_RNA) where: Base-Base interactions energy: -247.433 where: short stacking energy: -111.253 Base-Backbone interact. energy: -1.609 local terms energy: -129.322864 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -323.931560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.931560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.931560 (E_RNA) where: Base-Base interactions energy: -220.354 where: short stacking energy: -95.862 Base-Backbone interact. energy: 0.162 local terms energy: -103.739534 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -333.005907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.005907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.005907 (E_RNA) where: Base-Base interactions energy: -223.916 where: short stacking energy: -94.866 Base-Backbone interact. energy: -0.076 local terms energy: -109.013886 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -30.061 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: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -348.846174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.846174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.846174 (E_RNA) where: Base-Base interactions energy: -237.509 where: short stacking energy: -102.390 Base-Backbone interact. energy: -0.037 local terms energy: -111.299934 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -17.904 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: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -300.388217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.388217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.388217 (E_RNA) where: Base-Base interactions energy: -196.057 where: short stacking energy: -82.260 Base-Backbone interact. energy: -0.809 local terms energy: -103.522888 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -122.998359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.998359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.998359 (E_RNA) where: Base-Base interactions energy: -40.323 where: short stacking energy: -40.323 Base-Backbone interact. energy: -0.402 local terms energy: -82.273199 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -2.524 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: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -117.252584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.252584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.252584 (E_RNA) where: Base-Base interactions energy: -41.541 where: short stacking energy: -30.276 Base-Backbone interact. energy: -0.741 local terms energy: -74.970209 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: 0.819 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: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -101.813327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.813327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.813327 (E_RNA) where: Base-Base interactions energy: -32.577 where: short stacking energy: -28.958 Base-Backbone interact. energy: -0.654 local terms energy: -68.582931 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -9.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -382.445561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.445561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.445561 (E_RNA) where: Base-Base interactions energy: -259.228 where: short stacking energy: -114.688 Base-Backbone interact. energy: -0.745 local terms energy: -122.472615 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -380.388814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.388814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.388814 (E_RNA) where: Base-Base interactions energy: -260.978 where: short stacking energy: -109.937 Base-Backbone interact. energy: -0.670 local terms energy: -118.740093 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -384.379172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.379172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.379172 (E_RNA) where: Base-Base interactions energy: -260.717 where: short stacking energy: -113.857 Base-Backbone interact. energy: 0.230 local terms energy: -123.892123 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -319.742188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.742188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.742188 (E_RNA) where: Base-Base interactions energy: -212.143 where: short stacking energy: -90.948 Base-Backbone interact. energy: -0.057 local terms energy: -107.541730 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -361.516879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.516879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.516879 (E_RNA) where: Base-Base interactions energy: -246.012 where: short stacking energy: -107.668 Base-Backbone interact. energy: -0.013 local terms energy: -115.491903 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -35.056 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: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -330.209640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.209640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.209640 (E_RNA) where: Base-Base interactions energy: -236.183 where: short stacking energy: -102.669 Base-Backbone interact. energy: -0.895 local terms energy: -93.131732 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -290.055582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.055582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.055582 (E_RNA) where: Base-Base interactions energy: -198.114 where: short stacking energy: -74.466 Base-Backbone interact. energy: -0.441 local terms energy: -91.500563 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -144.772914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.772914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.772914 (E_RNA) where: Base-Base interactions energy: -58.745 where: short stacking energy: -32.345 Base-Backbone interact. energy: 0.345 local terms energy: -86.373648 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -116.516841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.516841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.516841 (E_RNA) where: Base-Base interactions energy: -37.004 where: short stacking energy: -35.656 Base-Backbone interact. energy: -0.033 local terms energy: -79.479556 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -98.548174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.548174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.548174 (E_RNA) where: Base-Base interactions energy: -38.659 where: short stacking energy: -38.659 Base-Backbone interact. energy: -0.033 local terms energy: -59.855711 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -1.970 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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -381.626379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.626379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.626379 (E_RNA) where: Base-Base interactions energy: -253.380 where: short stacking energy: -119.555 Base-Backbone interact. energy: -0.348 local terms energy: -127.898423 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -378.866361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.866361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.866361 (E_RNA) where: Base-Base interactions energy: -260.529 where: short stacking energy: -113.823 Base-Backbone interact. energy: -0.003 local terms energy: -118.334044 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -384.951629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.951629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.951629 (E_RNA) where: Base-Base interactions energy: -262.502 where: short stacking energy: -119.468 Base-Backbone interact. energy: -0.006 local terms energy: -122.444161 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -34.198 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: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -368.968609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.968609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.968609 (E_RNA) where: Base-Base interactions energy: -247.160 where: short stacking energy: -115.610 Base-Backbone interact. energy: -0.441 local terms energy: -121.367505 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -18.546 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: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -318.009000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.009000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.009000 (E_RNA) where: Base-Base interactions energy: -220.535 where: short stacking energy: -76.787 Base-Backbone interact. energy: 1.668 local terms energy: -99.142038 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -326.855327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.855327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.855327 (E_RNA) where: Base-Base interactions energy: -216.148 where: short stacking energy: -86.651 Base-Backbone interact. energy: -0.129 local terms energy: -110.577688 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -319.069006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.069006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.069006 (E_RNA) where: Base-Base interactions energy: -218.693 where: short stacking energy: -96.496 Base-Backbone interact. energy: -0.697 local terms energy: -99.678812 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -141.933291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.933291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.933291 (E_RNA) where: Base-Base interactions energy: -70.316 where: short stacking energy: -37.623 Base-Backbone interact. energy: -0.851 local terms energy: -70.766149 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -14.373 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: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -116.661916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.661916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.661916 (E_RNA) where: Base-Base interactions energy: -55.037 where: short stacking energy: -45.244 Base-Backbone interact. energy: -1.707 local terms energy: -59.917410 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -12.262 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: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -107.338349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.338349 (E_RNA) where: Base-Base interactions energy: -36.825 where: short stacking energy: -34.068 Base-Backbone interact. energy: -0.375 local terms energy: -70.138193 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: 0.334 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: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -389.029171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.029171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.029171 (E_RNA) where: Base-Base interactions energy: -259.695 where: short stacking energy: -114.087 Base-Backbone interact. energy: -0.104 local terms energy: -129.230327 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -383.523705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.523705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.523705 (E_RNA) where: Base-Base interactions energy: -262.688 where: short stacking energy: -115.037 Base-Backbone interact. energy: -0.968 local terms energy: -119.867401 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -375.794704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.794704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.794704 (E_RNA) where: Base-Base interactions energy: -253.808 where: short stacking energy: -115.463 Base-Backbone interact. energy: -0.285 local terms energy: -121.701863 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -18.457 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: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -361.494612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.494612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.494612 (E_RNA) where: Base-Base interactions energy: -247.076 where: short stacking energy: -112.901 Base-Backbone interact. energy: 1.086 local terms energy: -115.504536 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -34.133 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: 242 Temperature: 1.100000 Total energy: -324.559352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.559352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.559352 (E_RNA) where: Base-Base interactions energy: -227.568 where: short stacking energy: -107.454 Base-Backbone interact. energy: -0.057 local terms energy: -96.935003 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -303.015961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.015961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.015961 (E_RNA) where: Base-Base interactions energy: -202.033 where: short stacking energy: -87.985 Base-Backbone interact. energy: 0.140 local terms energy: -101.123311 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -12.956 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: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -317.451585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.451585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.451585 (E_RNA) where: Base-Base interactions energy: -215.193 where: short stacking energy: -83.308 Base-Backbone interact. energy: -0.262 local terms energy: -101.996904 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -177.360850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.360850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.360850 (E_RNA) where: Base-Base interactions energy: -87.741 where: short stacking energy: -56.766 Base-Backbone interact. energy: 0.236 local terms energy: -89.855742 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -107.232479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.232479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.232479 (E_RNA) where: Base-Base interactions energy: -36.575 where: short stacking energy: -34.222 Base-Backbone interact. energy: 2.694 local terms energy: -73.351572 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -1.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -106.249536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.249536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.249536 (E_RNA) where: Base-Base interactions energy: -42.147 where: short stacking energy: -33.033 Base-Backbone interact. energy: -0.434 local terms energy: -63.668300 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: 2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -390.895903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.895903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.895903 (E_RNA) where: Base-Base interactions energy: -269.378 where: short stacking energy: -115.416 Base-Backbone interact. energy: -0.584 local terms energy: -120.934120 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -34.151 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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -381.463754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.463754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.463754 (E_RNA) where: Base-Base interactions energy: -259.601 where: short stacking energy: -120.911 Base-Backbone interact. energy: -0.726 local terms energy: -121.137073 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -33.443 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: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -378.059207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.059207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.059207 (E_RNA) where: Base-Base interactions energy: -258.751 where: short stacking energy: -109.835 Base-Backbone interact. energy: -0.174 local terms energy: -119.134813 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -33.244 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -362.144159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.144159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.144159 (E_RNA) where: Base-Base interactions energy: -245.666 where: short stacking energy: -108.276 Base-Backbone interact. energy: -0.175 local terms energy: -116.303451 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -315.622277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.622277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.622277 (E_RNA) where: Base-Base interactions energy: -225.042 where: short stacking energy: -92.156 Base-Backbone interact. energy: -0.190 local terms energy: -90.390415 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -334.860224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.860224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.860224 (E_RNA) where: Base-Base interactions energy: -232.896 where: short stacking energy: -98.150 Base-Backbone interact. energy: -0.217 local terms energy: -101.746609 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -26.753 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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -307.619262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.619262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.619262 (E_RNA) where: Base-Base interactions energy: -200.473 where: short stacking energy: -92.449 Base-Backbone interact. energy: -0.006 local terms energy: -107.140194 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -173.195702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.195702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.195702 (E_RNA) where: Base-Base interactions energy: -88.330 where: short stacking energy: -50.851 Base-Backbone interact. energy: -0.714 local terms energy: -84.151992 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -109.519744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.519744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.519744 (E_RNA) where: Base-Base interactions energy: -34.720 where: short stacking energy: -25.786 Base-Backbone interact. energy: -1.718 local terms energy: -73.081401 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -125.641277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.641277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.641277 (E_RNA) where: Base-Base interactions energy: -57.052 where: short stacking energy: -45.088 Base-Backbone interact. energy: -0.388 local terms energy: -68.201595 where: bonds (distance) C4'-P energy: -10.394 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -395.811282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.811282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.811282 (E_RNA) where: Base-Base interactions energy: -271.884 where: short stacking energy: -126.691 Base-Backbone interact. energy: -0.854 local terms energy: -123.072919 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -384.244441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.244441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.244441 (E_RNA) where: Base-Base interactions energy: -269.632 where: short stacking energy: -118.906 Base-Backbone interact. energy: -0.024 local terms energy: -114.588483 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -372.533918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.533918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.533918 (E_RNA) where: Base-Base interactions energy: -265.065 where: short stacking energy: -113.171 Base-Backbone interact. energy: -0.449 local terms energy: -107.020214 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -31.456 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: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -366.353743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.353743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.353743 (E_RNA) where: Base-Base interactions energy: -245.376 where: short stacking energy: -110.518 Base-Backbone interact. energy: -0.048 local terms energy: -120.930007 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -319.225941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.225941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.225941 (E_RNA) where: Base-Base interactions energy: -218.191 where: short stacking energy: -89.627 Base-Backbone interact. energy: -0.330 local terms energy: -100.705116 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -293.938144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.938144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.938144 (E_RNA) where: Base-Base interactions energy: -194.994 where: short stacking energy: -90.764 Base-Backbone interact. energy: -0.013 local terms energy: -98.930598 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -311.321542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.321542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.321542 (E_RNA) where: Base-Base interactions energy: -209.701 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.832 local terms energy: -100.789012 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -160.259227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.259227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.259227 (E_RNA) where: Base-Base interactions energy: -95.114 where: short stacking energy: -45.949 Base-Backbone interact. energy: -0.390 local terms energy: -64.755075 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: 6.786 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: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -117.536611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.536611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.536611 (E_RNA) where: Base-Base interactions energy: -45.945 where: short stacking energy: -37.080 Base-Backbone interact. energy: -0.689 local terms energy: -70.902327 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -110.046577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.046577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.046577 (E_RNA) where: Base-Base interactions energy: -47.335 where: short stacking energy: -34.246 Base-Backbone interact. energy: -0.178 local terms energy: -62.534405 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -395.384734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.384734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.384734 (E_RNA) where: Base-Base interactions energy: -265.847 where: short stacking energy: -120.690 Base-Backbone interact. energy: -0.394 local terms energy: -129.142962 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -18.602 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: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -390.847195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.847195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.847195 (E_RNA) where: Base-Base interactions energy: -266.982 where: short stacking energy: -120.024 Base-Backbone interact. energy: -0.000 local terms energy: -123.865008 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -376.130966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.130966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.130966 (E_RNA) where: Base-Base interactions energy: -251.919 where: short stacking energy: -116.593 Base-Backbone interact. energy: -0.010 local terms energy: -124.202063 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -17.213 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: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -356.654875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.654875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.654875 (E_RNA) where: Base-Base interactions energy: -240.015 where: short stacking energy: -106.479 Base-Backbone interact. energy: -0.019 local terms energy: -116.620260 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -32.515 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: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -322.359184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.359184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.359184 (E_RNA) where: Base-Base interactions energy: -213.967 where: short stacking energy: -81.471 Base-Backbone interact. energy: 0.239 local terms energy: -108.631198 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -321.359663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.359663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.359663 (E_RNA) where: Base-Base interactions energy: -216.196 where: short stacking energy: -90.843 Base-Backbone interact. energy: -0.853 local terms energy: -104.309782 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -316.790961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.790961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.790961 (E_RNA) where: Base-Base interactions energy: -221.569 where: short stacking energy: -87.157 Base-Backbone interact. energy: -0.104 local terms energy: -95.118041 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -157.398394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.398394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.398394 (E_RNA) where: Base-Base interactions energy: -85.209 where: short stacking energy: -40.049 Base-Backbone interact. energy: -0.537 local terms energy: -71.651629 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -8.353 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: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -128.916718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.916718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.916718 (E_RNA) where: Base-Base interactions energy: -71.438 where: short stacking energy: -41.638 Base-Backbone interact. energy: 2.497 local terms energy: -59.975728 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -1.122 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -120.488713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.488713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.488713 (E_RNA) where: Base-Base interactions energy: -46.293 where: short stacking energy: -30.847 Base-Backbone interact. energy: -1.100 local terms energy: -73.096033 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -401.306353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.306353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.306353 (E_RNA) where: Base-Base interactions energy: -276.625 where: short stacking energy: -129.737 Base-Backbone interact. energy: -0.514 local terms energy: -124.167948 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -390.090430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.090430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.090430 (E_RNA) where: Base-Base interactions energy: -260.348 where: short stacking energy: -117.282 Base-Backbone interact. energy: -1.194 local terms energy: -128.548397 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -20.877 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -382.727990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.727990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.727990 (E_RNA) where: Base-Base interactions energy: -255.843 where: short stacking energy: -116.470 Base-Backbone interact. energy: -0.000 local terms energy: -126.884399 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -37.385 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -372.992573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.992573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.992573 (E_RNA) where: Base-Base interactions energy: -251.226 where: short stacking energy: -114.642 Base-Backbone interact. energy: -0.129 local terms energy: -121.637688 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -34.357 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: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -319.092343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.092343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.092343 (E_RNA) where: Base-Base interactions energy: -218.586 where: short stacking energy: -82.693 Base-Backbone interact. energy: -0.560 local terms energy: -99.946936 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -12.150 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: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -316.505575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.505575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.505575 (E_RNA) where: Base-Base interactions energy: -209.976 where: short stacking energy: -91.039 Base-Backbone interact. energy: -0.010 local terms energy: -106.519118 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -28.941 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -321.273262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.273262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.273262 (E_RNA) where: Base-Base interactions energy: -211.274 where: short stacking energy: -97.744 Base-Backbone interact. energy: 3.559 local terms energy: -113.559021 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -174.179770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.179770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.179770 (E_RNA) where: Base-Base interactions energy: -96.155 where: short stacking energy: -51.614 Base-Backbone interact. energy: -0.110 local terms energy: -77.914718 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -10.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -104.266740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.266740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.266740 (E_RNA) where: Base-Base interactions energy: -32.282 where: short stacking energy: -29.688 Base-Backbone interact. energy: -0.227 local terms energy: -71.757763 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: 2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -114.230173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.230173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.230173 (E_RNA) where: Base-Base interactions energy: -52.480 where: short stacking energy: -39.546 Base-Backbone interact. energy: -0.351 local terms energy: -61.399326 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -396.843000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.843000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.843000 (E_RNA) where: Base-Base interactions energy: -264.431 where: short stacking energy: -119.459 Base-Backbone interact. energy: -0.045 local terms energy: -132.366433 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -392.237707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.237707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.237707 (E_RNA) where: Base-Base interactions energy: -273.063 where: short stacking energy: -122.246 Base-Backbone interact. energy: -0.844 local terms energy: -118.331215 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -379.343510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.343510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.343510 (E_RNA) where: Base-Base interactions energy: -257.660 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.616 local terms energy: -121.068304 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -36.163 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: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -365.017654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.017654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.017654 (E_RNA) where: Base-Base interactions energy: -255.053 where: short stacking energy: -108.953 Base-Backbone interact. energy: -0.281 local terms energy: -109.683671 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -34.889 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: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -342.483268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.483268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.483268 (E_RNA) where: Base-Base interactions energy: -232.539 where: short stacking energy: -96.192 Base-Backbone interact. energy: -0.011 local terms energy: -109.933270 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -304.118328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.118328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.118328 (E_RNA) where: Base-Base interactions energy: -201.625 where: short stacking energy: -89.656 Base-Backbone interact. energy: -0.042 local terms energy: -102.451182 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -25.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -307.006992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.006992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.006992 (E_RNA) where: Base-Base interactions energy: -200.575 where: short stacking energy: -86.965 Base-Backbone interact. energy: -1.138 local terms energy: -105.294322 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -17.139 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -204.007073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.007073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.007073 (E_RNA) where: Base-Base interactions energy: -121.221 where: short stacking energy: -62.185 Base-Backbone interact. energy: -1.073 local terms energy: -81.713359 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -13.902 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: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -117.456858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.456858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.456858 (E_RNA) where: Base-Base interactions energy: -42.419 where: short stacking energy: -40.629 Base-Backbone interact. energy: -1.083 local terms energy: -73.954866 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -4.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -110.569598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.569598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.569598 (E_RNA) where: Base-Base interactions energy: -31.090 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.183 local terms energy: -79.296297 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -387.411005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.411005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.411005 (E_RNA) where: Base-Base interactions energy: -260.561 where: short stacking energy: -122.397 Base-Backbone interact. energy: -0.003 local terms energy: -126.847776 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -15.206 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: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -386.501428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.501428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.501428 (E_RNA) where: Base-Base interactions energy: -262.665 where: short stacking energy: -118.706 Base-Backbone interact. energy: -1.213 local terms energy: -122.623263 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -391.347831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.347831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.347831 (E_RNA) where: Base-Base interactions energy: -265.801 where: short stacking energy: -116.066 Base-Backbone interact. energy: -0.414 local terms energy: -125.132972 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -18.823 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: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -376.199650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.199650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.199650 (E_RNA) where: Base-Base interactions energy: -250.915 where: short stacking energy: -114.349 Base-Backbone interact. energy: -0.334 local terms energy: -124.950612 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -340.342327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.342327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.342327 (E_RNA) where: Base-Base interactions energy: -228.988 where: short stacking energy: -100.239 Base-Backbone interact. energy: -0.134 local terms energy: -111.220701 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -313.513626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.513626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.513626 (E_RNA) where: Base-Base interactions energy: -208.468 where: short stacking energy: -93.323 Base-Backbone interact. energy: -0.334 local terms energy: -104.711089 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -27.345 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: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -298.982801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.982801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.982801 (E_RNA) where: Base-Base interactions energy: -191.003 where: short stacking energy: -76.119 Base-Backbone interact. energy: -0.096 local terms energy: -107.883417 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -183.737744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.737744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.737744 (E_RNA) where: Base-Base interactions energy: -105.532 where: short stacking energy: -45.912 Base-Backbone interact. energy: -0.451 local terms energy: -77.755164 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -114.074684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.074684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.074684 (E_RNA) where: Base-Base interactions energy: -45.482 where: short stacking energy: -36.324 Base-Backbone interact. energy: -0.732 local terms energy: -67.860849 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -113.363769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.363769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.363769 (E_RNA) where: Base-Base interactions energy: -55.528 where: short stacking energy: -44.641 Base-Backbone interact. energy: 0.105 local terms energy: -57.940580 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -4.842 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -389.935677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.935677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.935677 (E_RNA) where: Base-Base interactions energy: -260.319 where: short stacking energy: -117.348 Base-Backbone interact. energy: -0.018 local terms energy: -129.598464 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -382.797292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.797292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.797292 (E_RNA) where: Base-Base interactions energy: -260.263 where: short stacking energy: -116.496 Base-Backbone interact. energy: -0.012 local terms energy: -122.522588 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -36.440 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: 249 Temperature: 1.000000 Total energy: -379.314678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.314678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.314678 (E_RNA) where: Base-Base interactions energy: -263.210 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.861 local terms energy: -115.243052 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -375.652030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.652030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.652030 (E_RNA) where: Base-Base interactions energy: -256.953 where: short stacking energy: -116.128 Base-Backbone interact. energy: -0.400 local terms energy: -118.298693 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -339.310775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.310775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.310775 (E_RNA) where: Base-Base interactions energy: -233.497 where: short stacking energy: -101.517 Base-Backbone interact. energy: 0.377 local terms energy: -106.191085 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -303.314076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.314076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.314076 (E_RNA) where: Base-Base interactions energy: -201.512 where: short stacking energy: -87.686 Base-Backbone interact. energy: -0.416 local terms energy: -101.385986 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -307.187476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.187476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.187476 (E_RNA) where: Base-Base interactions energy: -218.428 where: short stacking energy: -85.524 Base-Backbone interact. energy: -0.167 local terms energy: -88.592447 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -187.606881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.606881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.606881 (E_RNA) where: Base-Base interactions energy: -101.710 where: short stacking energy: -58.822 Base-Backbone interact. energy: -0.490 local terms energy: -85.407043 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -108.634148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.634148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.634148 (E_RNA) where: Base-Base interactions energy: -36.612 where: short stacking energy: -29.612 Base-Backbone interact. energy: 5.114 local terms energy: -77.135795 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -101.945267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.945267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.945267 (E_RNA) where: Base-Base interactions energy: -37.913 where: short stacking energy: -30.609 Base-Backbone interact. energy: -1.070 local terms energy: -62.961946 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: 5.497 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: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -391.558972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.558972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.558972 (E_RNA) where: Base-Base interactions energy: -268.975 where: short stacking energy: -123.088 Base-Backbone interact. energy: 0.726 local terms energy: -123.309653 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -19.437 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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -382.383223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.383223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.383223 (E_RNA) where: Base-Base interactions energy: -255.394 where: short stacking energy: -107.116 Base-Backbone interact. energy: -0.012 local terms energy: -126.976725 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -378.017249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.017249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.017249 (E_RNA) where: Base-Base interactions energy: -262.864 where: short stacking energy: -113.997 Base-Backbone interact. energy: -0.035 local terms energy: -115.118104 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -369.655270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.655270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.655270 (E_RNA) where: Base-Base interactions energy: -253.235 where: short stacking energy: -106.560 Base-Backbone interact. energy: -1.269 local terms energy: -115.151240 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -310.832522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.832522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.832522 (E_RNA) where: Base-Base interactions energy: -208.470 where: short stacking energy: -86.028 Base-Backbone interact. energy: -1.005 local terms energy: -101.357282 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -312.400250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.400250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.400250 (E_RNA) where: Base-Base interactions energy: -219.159 where: short stacking energy: -83.402 Base-Backbone interact. energy: -0.231 local terms energy: -93.010825 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -315.989554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.989554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.989554 (E_RNA) where: Base-Base interactions energy: -226.550 where: short stacking energy: -87.876 Base-Backbone interact. energy: -0.015 local terms energy: -89.424767 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -29.185 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: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -177.571311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.571311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.571311 (E_RNA) where: Base-Base interactions energy: -99.183 where: short stacking energy: -45.240 Base-Backbone interact. energy: -0.281 local terms energy: -78.107193 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -3.941 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: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -120.599724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.599724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.599724 (E_RNA) where: Base-Base interactions energy: -49.269 where: short stacking energy: -36.272 Base-Backbone interact. energy: 0.420 local terms energy: -71.750910 where: bonds (distance) C4'-P energy: -7.913 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -7.135 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: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -121.360660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.360660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.360660 (E_RNA) where: Base-Base interactions energy: -57.957 where: short stacking energy: -56.841 Base-Backbone interact. energy: -0.328 local terms energy: -63.075544 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -393.755193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.755193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.755193 (E_RNA) where: Base-Base interactions energy: -261.057 where: short stacking energy: -117.966 Base-Backbone interact. energy: -0.011 local terms energy: -132.687181 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -381.830587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.830587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.830587 (E_RNA) where: Base-Base interactions energy: -261.058 where: short stacking energy: -120.381 Base-Backbone interact. energy: -0.011 local terms energy: -120.761676 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -373.786666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.786666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.786666 (E_RNA) where: Base-Base interactions energy: -253.765 where: short stacking energy: -111.593 Base-Backbone interact. energy: -0.002 local terms energy: -120.019865 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -36.738 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -329.923536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.923536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.923536 (E_RNA) where: Base-Base interactions energy: -220.062 where: short stacking energy: -92.597 Base-Backbone interact. energy: -0.093 local terms energy: -109.768735 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -365.005928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.005928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.005928 (E_RNA) where: Base-Base interactions energy: -245.794 where: short stacking energy: -115.819 Base-Backbone interact. energy: -0.028 local terms energy: -119.184218 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -308.744492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.744492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.744492 (E_RNA) where: Base-Base interactions energy: -206.269 where: short stacking energy: -91.822 Base-Backbone interact. energy: -0.695 local terms energy: -101.780936 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -27.905 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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -311.504173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.504173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.504173 (E_RNA) where: Base-Base interactions energy: -213.995 where: short stacking energy: -90.766 Base-Backbone interact. energy: -0.200 local terms energy: -97.309332 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -14.338 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: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -223.831499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.831499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.831499 (E_RNA) where: Base-Base interactions energy: -126.942 where: short stacking energy: -78.240 Base-Backbone interact. energy: -0.078 local terms energy: -96.812078 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -106.755267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.755267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.755267 (E_RNA) where: Base-Base interactions energy: -37.844 where: short stacking energy: -30.409 Base-Backbone interact. energy: -0.893 local terms energy: -68.018232 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -104.800137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.800137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.800137 (E_RNA) where: Base-Base interactions energy: -27.977 where: short stacking energy: -20.505 Base-Backbone interact. energy: -0.200 local terms energy: -76.623654 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -395.154413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.154413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.154413 (E_RNA) where: Base-Base interactions energy: -278.386 where: short stacking energy: -117.939 Base-Backbone interact. energy: -0.037 local terms energy: -116.731494 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -12.022 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: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -391.290783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.290783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.290783 (E_RNA) where: Base-Base interactions energy: -261.422 where: short stacking energy: -120.634 Base-Backbone interact. energy: -0.796 local terms energy: -129.072465 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -375.433705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.433705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.433705 (E_RNA) where: Base-Base interactions energy: -255.877 where: short stacking energy: -118.949 Base-Backbone interact. energy: -0.003 local terms energy: -119.554405 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -19.185 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: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -330.598951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.598951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.598951 (E_RNA) where: Base-Base interactions energy: -223.147 where: short stacking energy: -92.994 Base-Backbone interact. energy: 0.436 local terms energy: -107.888201 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -320.470689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.470689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.470689 (E_RNA) where: Base-Base interactions energy: -222.523 where: short stacking energy: -97.547 Base-Backbone interact. energy: -0.134 local terms energy: -97.813805 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -29.067 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: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -340.351459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.351459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.351459 (E_RNA) where: Base-Base interactions energy: -233.730 where: short stacking energy: -98.477 Base-Backbone interact. energy: -0.002 local terms energy: -106.618989 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -222.053823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.053823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.053823 (E_RNA) where: Base-Base interactions energy: -136.274 where: short stacking energy: -66.955 Base-Backbone interact. energy: -1.407 local terms energy: -84.372957 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -307.409074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.409074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.409074 (E_RNA) where: Base-Base interactions energy: -205.855 where: short stacking energy: -80.187 Base-Backbone interact. energy: -0.715 local terms energy: -100.838782 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -109.423733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.423733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.423733 (E_RNA) where: Base-Base interactions energy: -42.916 where: short stacking energy: -22.932 Base-Backbone interact. energy: -0.473 local terms energy: -66.034745 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: 2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -107.351661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.351661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.351661 (E_RNA) where: Base-Base interactions energy: -39.984 where: short stacking energy: -37.835 Base-Backbone interact. energy: -0.096 local terms energy: -67.271665 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -384.274394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.274394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.274394 (E_RNA) where: Base-Base interactions energy: -266.138 where: short stacking energy: -116.974 Base-Backbone interact. energy: -0.754 local terms energy: -117.383039 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -384.458917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.458917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.458917 (E_RNA) where: Base-Base interactions energy: -254.917 where: short stacking energy: -113.706 Base-Backbone interact. energy: -1.007 local terms energy: -128.534991 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -34.695 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: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -379.503858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.503858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.503858 (E_RNA) where: Base-Base interactions energy: -253.504 where: short stacking energy: -119.050 Base-Backbone interact. energy: -0.629 local terms energy: -125.371244 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -322.674265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.674265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.674265 (E_RNA) where: Base-Base interactions energy: -213.781 where: short stacking energy: -92.875 Base-Backbone interact. energy: -0.067 local terms energy: -108.825790 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -9.026 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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -335.074951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.074951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.074951 (E_RNA) where: Base-Base interactions energy: -227.676 where: short stacking energy: -95.021 Base-Backbone interact. energy: -0.776 local terms energy: -106.623025 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -348.185228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.185228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.185228 (E_RNA) where: Base-Base interactions energy: -230.337 where: short stacking energy: -100.932 Base-Backbone interact. energy: -0.263 local terms energy: -117.585383 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -220.833075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.833075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.833075 (E_RNA) where: Base-Base interactions energy: -140.319 where: short stacking energy: -61.694 Base-Backbone interact. energy: 0.849 local terms energy: -81.363387 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -273.702798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.702798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.702798 (E_RNA) where: Base-Base interactions energy: -171.406 where: short stacking energy: -71.631 Base-Backbone interact. energy: -0.482 local terms energy: -101.815017 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -19.838 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: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -115.069762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.069762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.069762 (E_RNA) where: Base-Base interactions energy: -37.120 where: short stacking energy: -32.415 Base-Backbone interact. energy: -0.232 local terms energy: -77.717396 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -117.585091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.585091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.585091 (E_RNA) where: Base-Base interactions energy: -40.976 where: short stacking energy: -32.149 Base-Backbone interact. energy: -1.684 local terms energy: -74.924642 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -13.927 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: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -388.998928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.998928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.998928 (E_RNA) where: Base-Base interactions energy: -275.040 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.050 local terms energy: -113.908969 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -13.661 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: 254 Temperature: 0.950000 Total energy: -393.420272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.420272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.420272 (E_RNA) where: Base-Base interactions energy: -277.123 where: short stacking energy: -123.270 Base-Backbone interact. energy: -0.027 local terms energy: -116.269914 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -370.026546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.026546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.026546 (E_RNA) where: Base-Base interactions energy: -253.838 where: short stacking energy: -114.796 Base-Backbone interact. energy: -0.043 local terms energy: -116.145654 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -332.407011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.407011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.407011 (E_RNA) where: Base-Base interactions energy: -221.432 where: short stacking energy: -99.474 Base-Backbone interact. energy: -0.052 local terms energy: -110.922459 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -27.872 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: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -334.638613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.638613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.638613 (E_RNA) where: Base-Base interactions energy: -232.783 where: short stacking energy: -94.735 Base-Backbone interact. energy: -0.006 local terms energy: -101.849377 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -333.568415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.568415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.568415 (E_RNA) where: Base-Base interactions energy: -229.508 where: short stacking energy: -99.808 Base-Backbone interact. energy: -0.223 local terms energy: -103.837007 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -292.864098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.864098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.864098 (E_RNA) where: Base-Base interactions energy: -197.239 where: short stacking energy: -78.045 Base-Backbone interact. energy: -0.236 local terms energy: -95.389154 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -9.695 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: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -212.814545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.814545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.814545 (E_RNA) where: Base-Base interactions energy: -137.390 where: short stacking energy: -61.570 Base-Backbone interact. energy: 1.307 local terms energy: -76.731201 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -118.389899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.389899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.389899 (E_RNA) where: Base-Base interactions energy: -48.408 where: short stacking energy: -42.398 Base-Backbone interact. energy: -0.204 local terms energy: -69.777134 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -104.139201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.139201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.139201 (E_RNA) where: Base-Base interactions energy: -43.648 where: short stacking energy: -43.648 Base-Backbone interact. energy: 2.588 local terms energy: -63.079262 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: 1.044 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: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -391.508919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.508919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.508919 (E_RNA) where: Base-Base interactions energy: -270.223 where: short stacking energy: -116.044 Base-Backbone interact. energy: -0.007 local terms energy: -121.279152 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -39.429 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: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -382.323359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.323359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.323359 (E_RNA) where: Base-Base interactions energy: -258.118 where: short stacking energy: -116.316 Base-Backbone interact. energy: -0.001 local terms energy: -124.204780 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -374.364466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.364466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.364466 (E_RNA) where: Base-Base interactions energy: -258.914 where: short stacking energy: -111.255 Base-Backbone interact. energy: 0.097 local terms energy: -115.547809 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -337.779290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.779290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.779290 (E_RNA) where: Base-Base interactions energy: -223.753 where: short stacking energy: -103.013 Base-Backbone interact. energy: -0.075 local terms energy: -113.950782 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -16.183 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: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -321.398944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.398944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.398944 (E_RNA) where: Base-Base interactions energy: -221.579 where: short stacking energy: -89.575 Base-Backbone interact. energy: 0.696 local terms energy: -100.515986 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -361.953384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.953384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.953384 (E_RNA) where: Base-Base interactions energy: -239.250 where: short stacking energy: -109.942 Base-Backbone interact. energy: -0.045 local terms energy: -122.658691 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -306.048972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.048972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.048972 (E_RNA) where: Base-Base interactions energy: -203.050 where: short stacking energy: -90.108 Base-Backbone interact. energy: -0.709 local terms energy: -102.290069 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -202.868180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.868180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.868180 (E_RNA) where: Base-Base interactions energy: -120.012 where: short stacking energy: -56.116 Base-Backbone interact. energy: -0.862 local terms energy: -81.993843 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -14.306 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: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -103.580401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.580401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.580401 (E_RNA) where: Base-Base interactions energy: -41.469 where: short stacking energy: -21.863 Base-Backbone interact. energy: -0.291 local terms energy: -61.820868 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: 7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -107.842460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.842460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.842460 (E_RNA) where: Base-Base interactions energy: -34.792 where: short stacking energy: -28.944 Base-Backbone interact. energy: -0.284 local terms energy: -72.766878 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -403.498780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.498780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.498780 (E_RNA) where: Base-Base interactions energy: -269.793 where: short stacking energy: -120.347 Base-Backbone interact. energy: -0.728 local terms energy: -132.977802 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -395.627336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.627336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.627336 (E_RNA) where: Base-Base interactions energy: -271.338 where: short stacking energy: -122.984 Base-Backbone interact. energy: -0.031 local terms energy: -124.258990 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -365.760713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.760713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.760713 (E_RNA) where: Base-Base interactions energy: -242.836 where: short stacking energy: -108.955 Base-Backbone interact. energy: -0.042 local terms energy: -122.882769 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -33.656 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: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -337.843955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.843955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.843955 (E_RNA) where: Base-Base interactions energy: -229.064 where: short stacking energy: -90.337 Base-Backbone interact. energy: -0.728 local terms energy: -108.052224 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -341.456203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.456203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.456203 (E_RNA) where: Base-Base interactions energy: -231.039 where: short stacking energy: -100.472 Base-Backbone interact. energy: -0.480 local terms energy: -109.936940 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -29.025 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: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -313.384152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.384152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.384152 (E_RNA) where: Base-Base interactions energy: -214.586 where: short stacking energy: -94.552 Base-Backbone interact. energy: -0.364 local terms energy: -98.434293 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -281.834021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.834021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.834021 (E_RNA) where: Base-Base interactions energy: -189.479 where: short stacking energy: -68.160 Base-Backbone interact. energy: -0.230 local terms energy: -92.124893 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -21.268 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: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -214.732809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.732809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.732809 (E_RNA) where: Base-Base interactions energy: -135.618 where: short stacking energy: -57.839 Base-Backbone interact. energy: -0.291 local terms energy: -78.823367 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -121.805742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.805742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.805742 (E_RNA) where: Base-Base interactions energy: -43.890 where: short stacking energy: -38.360 Base-Backbone interact. energy: -0.302 local terms energy: -77.613581 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -13.433 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: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -115.333160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.333160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.333160 (E_RNA) where: Base-Base interactions energy: -36.852 where: short stacking energy: -32.817 Base-Backbone interact. energy: 1.378 local terms energy: -79.859013 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -3.753 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: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -386.636610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.636610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.636610 (E_RNA) where: Base-Base interactions energy: -267.290 where: short stacking energy: -116.570 Base-Backbone interact. energy: -0.061 local terms energy: -119.285476 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -36.473 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: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -386.893304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.893304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.893304 (E_RNA) where: Base-Base interactions energy: -256.200 where: short stacking energy: -119.544 Base-Backbone interact. energy: -0.342 local terms energy: -130.351654 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -366.128936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.128936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.128936 (E_RNA) where: Base-Base interactions energy: -244.505 where: short stacking energy: -110.515 Base-Backbone interact. energy: -0.007 local terms energy: -121.617451 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -17.962 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: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -371.490212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.490212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.490212 (E_RNA) where: Base-Base interactions energy: -249.879 where: short stacking energy: -115.385 Base-Backbone interact. energy: -0.449 local terms energy: -121.162246 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -37.985 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: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -327.181486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.181486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.181486 (E_RNA) where: Base-Base interactions energy: -215.158 where: short stacking energy: -90.930 Base-Backbone interact. energy: -0.776 local terms energy: -111.247131 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -326.301880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.301880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.301880 (E_RNA) where: Base-Base interactions energy: -221.649 where: short stacking energy: -91.534 Base-Backbone interact. energy: -0.472 local terms energy: -104.181662 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -313.775162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.775162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.775162 (E_RNA) where: Base-Base interactions energy: -224.327 where: short stacking energy: -94.103 Base-Backbone interact. energy: -0.039 local terms energy: -89.409128 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -222.568881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.568881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.568881 (E_RNA) where: Base-Base interactions energy: -131.670 where: short stacking energy: -69.446 Base-Backbone interact. energy: -0.119 local terms energy: -90.779356 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -15.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -107.791746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.791746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.791746 (E_RNA) where: Base-Base interactions energy: -38.375 where: short stacking energy: -33.768 Base-Backbone interact. energy: -0.172 local terms energy: -69.244447 where: bonds (distance) C4'-P energy: -9.207 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -103.642429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.642429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.642429 (E_RNA) where: Base-Base interactions energy: -35.012 where: short stacking energy: -27.754 Base-Backbone interact. energy: -0.131 local terms energy: -68.499403 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -397.536790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.536790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.536790 (E_RNA) where: Base-Base interactions energy: -271.504 where: short stacking energy: -122.852 Base-Backbone interact. energy: -0.007 local terms energy: -126.026002 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -374.497251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.497251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.497251 (E_RNA) where: Base-Base interactions energy: -252.799 where: short stacking energy: -106.618 Base-Backbone interact. energy: -0.739 local terms energy: -120.959247 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -378.092785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.092785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.092785 (E_RNA) where: Base-Base interactions energy: -261.704 where: short stacking energy: -119.782 Base-Backbone interact. energy: -0.401 local terms energy: -115.987288 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -367.010233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.010233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.010233 (E_RNA) where: Base-Base interactions energy: -249.180 where: short stacking energy: -110.132 Base-Backbone interact. energy: -0.026 local terms energy: -117.803966 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -324.126999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.126999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.126999 (E_RNA) where: Base-Base interactions energy: -216.286 where: short stacking energy: -85.233 Base-Backbone interact. energy: -0.097 local terms energy: -107.743837 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -301.178230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.178230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.178230 (E_RNA) where: Base-Base interactions energy: -200.396 where: short stacking energy: -81.832 Base-Backbone interact. energy: -0.015 local terms energy: -100.767444 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -319.272971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.272971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.272971 (E_RNA) where: Base-Base interactions energy: -212.224 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.406 local terms energy: -106.642835 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -23.094 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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -212.596518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.596518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.596518 (E_RNA) where: Base-Base interactions energy: -129.499 where: short stacking energy: -61.014 Base-Backbone interact. energy: -0.660 local terms energy: -82.437265 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -12.646 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: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -120.083568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.083568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.083568 (E_RNA) where: Base-Base interactions energy: -41.386 where: short stacking energy: -41.386 Base-Backbone interact. energy: -0.115 local terms energy: -78.582398 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -119.759936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.759936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.759936 (E_RNA) where: Base-Base interactions energy: -52.315 where: short stacking energy: -49.559 Base-Backbone interact. energy: -0.912 local terms energy: -66.532497 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -7.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -393.769848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.769848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.769848 (E_RNA) where: Base-Base interactions energy: -268.994 where: short stacking energy: -119.287 Base-Backbone interact. energy: -0.025 local terms energy: -124.750953 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -374.644935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.644935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.644935 (E_RNA) where: Base-Base interactions energy: -250.574 where: short stacking energy: -109.743 Base-Backbone interact. energy: -0.350 local terms energy: -123.721125 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -384.477123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.477123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.477123 (E_RNA) where: Base-Base interactions energy: -262.668 where: short stacking energy: -112.658 Base-Backbone interact. energy: -0.553 local terms energy: -121.255967 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -19.168 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -361.678627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.678627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.678627 (E_RNA) where: Base-Base interactions energy: -245.245 where: short stacking energy: -106.206 Base-Backbone interact. energy: -0.564 local terms energy: -115.868961 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -319.448231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.448231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.448231 (E_RNA) where: Base-Base interactions energy: -216.500 where: short stacking energy: -90.124 Base-Backbone interact. energy: -0.628 local terms energy: -102.320215 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -309.306251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.306251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.306251 (E_RNA) where: Base-Base interactions energy: -212.462 where: short stacking energy: -95.658 Base-Backbone interact. energy: -0.064 local terms energy: -96.781023 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -282.072294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.072294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.072294 (E_RNA) where: Base-Base interactions energy: -188.374 where: short stacking energy: -82.370 Base-Backbone interact. energy: -0.097 local terms energy: -93.601688 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -224.978709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.978709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.978709 (E_RNA) where: Base-Base interactions energy: -135.142 where: short stacking energy: -67.745 Base-Backbone interact. energy: -0.070 local terms energy: -89.767423 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -17.558 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: 259 Temperature: 1.300000 Total energy: -119.054735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.054735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.054735 (E_RNA) where: Base-Base interactions energy: -44.375 where: short stacking energy: -43.179 Base-Backbone interact. energy: -0.061 local terms energy: -74.619188 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -111.199331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.199331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.199331 (E_RNA) where: Base-Base interactions energy: -44.436 where: short stacking energy: -32.545 Base-Backbone interact. energy: -0.507 local terms energy: -66.255811 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -5.686 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: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -392.178123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.178123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.178123 (E_RNA) where: Base-Base interactions energy: -269.601 where: short stacking energy: -122.896 Base-Backbone interact. energy: -0.589 local terms energy: -121.988540 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -34.595 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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -388.307159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.307159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.307159 (E_RNA) where: Base-Base interactions energy: -265.630 where: short stacking energy: -120.096 Base-Backbone interact. energy: -0.041 local terms energy: -122.635780 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -371.829895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.829895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.829895 (E_RNA) where: Base-Base interactions energy: -258.869 where: short stacking energy: -106.601 Base-Backbone interact. energy: -0.546 local terms energy: -112.415795 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -365.888177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.888177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.888177 (E_RNA) where: Base-Base interactions energy: -249.529 where: short stacking energy: -112.698 Base-Backbone interact. energy: -0.075 local terms energy: -116.284120 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -20.899 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: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -335.801126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.801126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.801126 (E_RNA) where: Base-Base interactions energy: -232.615 where: short stacking energy: -88.850 Base-Backbone interact. energy: -0.364 local terms energy: -102.821758 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -26.493 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: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -311.708513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.708513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.708513 (E_RNA) where: Base-Base interactions energy: -207.464 where: short stacking energy: -80.418 Base-Backbone interact. energy: -0.217 local terms energy: -104.027546 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -22.483 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -283.554201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.554201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.554201 (E_RNA) where: Base-Base interactions energy: -190.076 where: short stacking energy: -73.279 Base-Backbone interact. energy: -0.888 local terms energy: -92.590053 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -18.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -227.882396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.882396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.882396 (E_RNA) where: Base-Base interactions energy: -139.594 where: short stacking energy: -61.864 Base-Backbone interact. energy: -0.749 local terms energy: -87.538916 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -116.008815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.008815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.008815 (E_RNA) where: Base-Base interactions energy: -41.543 where: short stacking energy: -37.605 Base-Backbone interact. energy: -0.446 local terms energy: -74.019333 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -110.446634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.446634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.446634 (E_RNA) where: Base-Base interactions energy: -43.877 where: short stacking energy: -38.508 Base-Backbone interact. energy: -0.325 local terms energy: -66.244900 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -3.280 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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -393.094852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.094852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.094852 (E_RNA) where: Base-Base interactions energy: -270.701 where: short stacking energy: -122.967 Base-Backbone interact. energy: -0.857 local terms energy: -121.535984 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -387.354297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.354297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.354297 (E_RNA) where: Base-Base interactions energy: -267.200 where: short stacking energy: -122.202 Base-Backbone interact. energy: -0.010 local terms energy: -120.143584 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -378.871988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.871988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.871988 (E_RNA) where: Base-Base interactions energy: -253.301 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.282 local terms energy: -125.288908 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -33.502 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: 261 Temperature: 1.050000 Total energy: -363.987191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.987191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.987191 (E_RNA) where: Base-Base interactions energy: -243.294 where: short stacking energy: -111.612 Base-Backbone interact. energy: -0.028 local terms energy: -120.665185 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -17.668 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: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -327.923943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.923943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.923943 (E_RNA) where: Base-Base interactions energy: -225.392 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.360 local terms energy: -102.172034 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -326.956296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.956296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.956296 (E_RNA) where: Base-Base interactions energy: -221.662 where: short stacking energy: -85.053 Base-Backbone interact. energy: -0.096 local terms energy: -105.198088 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -295.070197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.070197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.070197 (E_RNA) where: Base-Base interactions energy: -204.015 where: short stacking energy: -83.963 Base-Backbone interact. energy: -0.447 local terms energy: -90.607525 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -203.273011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.273011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.273011 (E_RNA) where: Base-Base interactions energy: -129.413 where: short stacking energy: -60.326 Base-Backbone interact. energy: -0.386 local terms energy: -73.473867 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -111.900720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.900720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.900720 (E_RNA) where: Base-Base interactions energy: -38.941 where: short stacking energy: -33.061 Base-Backbone interact. energy: -1.073 local terms energy: -71.885971 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -103.741339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.741339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.741339 (E_RNA) where: Base-Base interactions energy: -32.951 where: short stacking energy: -25.362 Base-Backbone interact. energy: 1.452 local terms energy: -72.241412 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: 0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -401.203887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.203887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.203887 (E_RNA) where: Base-Base interactions energy: -269.355 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.559 local terms energy: -131.289592 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -20.893 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: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -376.529468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.529468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.529468 (E_RNA) where: Base-Base interactions energy: -260.711 where: short stacking energy: -112.887 Base-Backbone interact. energy: -0.057 local terms energy: -115.762097 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -372.126625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.126625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.126625 (E_RNA) where: Base-Base interactions energy: -247.412 where: short stacking energy: -109.752 Base-Backbone interact. energy: -0.077 local terms energy: -124.637399 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -373.168514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.168514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.168514 (E_RNA) where: Base-Base interactions energy: -264.865 where: short stacking energy: -116.250 Base-Backbone interact. energy: 1.962 local terms energy: -110.265499 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -31.555 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: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -314.317023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.317023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.317023 (E_RNA) where: Base-Base interactions energy: -213.131 where: short stacking energy: -82.816 Base-Backbone interact. energy: -0.125 local terms energy: -101.061711 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -332.583436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.583436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.583436 (E_RNA) where: Base-Base interactions energy: -232.076 where: short stacking energy: -92.870 Base-Backbone interact. energy: -0.287 local terms energy: -100.220423 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -25.591 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -316.331624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.331624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.331624 (E_RNA) where: Base-Base interactions energy: -210.236 where: short stacking energy: -84.243 Base-Backbone interact. energy: -1.084 local terms energy: -105.011533 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -209.450026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.450026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.450026 (E_RNA) where: Base-Base interactions energy: -124.209 where: short stacking energy: -70.033 Base-Backbone interact. energy: -0.332 local terms energy: -84.908615 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -116.397424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.397424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.397424 (E_RNA) where: Base-Base interactions energy: -59.338 where: short stacking energy: -40.250 Base-Backbone interact. energy: -1.144 local terms energy: -55.915763 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -8.024 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: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -101.345434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.345434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.345434 (E_RNA) where: Base-Base interactions energy: -35.131 where: short stacking energy: -24.709 Base-Backbone interact. energy: -1.017 local terms energy: -65.196727 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -396.096820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.096820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.096820 (E_RNA) where: Base-Base interactions energy: -266.784 where: short stacking energy: -116.161 Base-Backbone interact. energy: -0.091 local terms energy: -129.221560 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -34.733 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: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -385.471252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.471252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.471252 (E_RNA) where: Base-Base interactions energy: -261.661 where: short stacking energy: -116.571 Base-Backbone interact. energy: -0.008 local terms energy: -123.802438 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -368.965979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.965979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.965979 (E_RNA) where: Base-Base interactions energy: -258.540 where: short stacking energy: -120.202 Base-Backbone interact. energy: -0.398 local terms energy: -110.027271 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -369.692043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.692043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.692043 (E_RNA) where: Base-Base interactions energy: -247.322 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.293 local terms energy: -122.076798 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -308.523173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.523173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.523173 (E_RNA) where: Base-Base interactions energy: -208.184 where: short stacking energy: -93.259 Base-Backbone interact. energy: -0.287 local terms energy: -100.052151 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -335.919904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.919904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.919904 (E_RNA) where: Base-Base interactions energy: -230.583 where: short stacking energy: -94.421 Base-Backbone interact. energy: 2.700 local terms energy: -108.036462 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -325.875103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.875103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.875103 (E_RNA) where: Base-Base interactions energy: -220.018 where: short stacking energy: -94.647 Base-Backbone interact. energy: -0.496 local terms energy: -105.360954 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -214.493767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.493767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.493767 (E_RNA) where: Base-Base interactions energy: -126.550 where: short stacking energy: -59.804 Base-Backbone interact. energy: -0.739 local terms energy: -87.205103 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -143.516766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.516766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.516766 (E_RNA) where: Base-Base interactions energy: -65.336 where: short stacking energy: -50.865 Base-Backbone interact. energy: -0.234 local terms energy: -77.946605 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -13.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -102.453946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.453946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.453946 (E_RNA) where: Base-Base interactions energy: -30.200 where: short stacking energy: -29.839 Base-Backbone interact. energy: 0.040 local terms energy: -72.294369 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -16.075 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: 264 Temperature: 0.900000 Total energy: -388.296354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.296354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.296354 (E_RNA) where: Base-Base interactions energy: -266.111 where: short stacking energy: -119.514 Base-Backbone interact. energy: -0.157 local terms energy: -122.028077 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -16.126 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -391.223805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.223805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.223805 (E_RNA) where: Base-Base interactions energy: -265.152 where: short stacking energy: -121.201 Base-Backbone interact. energy: -0.056 local terms energy: -126.015040 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -375.119707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.119707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.119707 (E_RNA) where: Base-Base interactions energy: -263.035 where: short stacking energy: -117.529 Base-Backbone interact. energy: -0.092 local terms energy: -111.992374 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -348.494238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.494238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.494238 (E_RNA) where: Base-Base interactions energy: -235.477 where: short stacking energy: -112.778 Base-Backbone interact. energy: -0.304 local terms energy: -112.712617 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -331.794474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.794474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.794474 (E_RNA) where: Base-Base interactions energy: -222.172 where: short stacking energy: -85.277 Base-Backbone interact. energy: -0.669 local terms energy: -108.953024 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -26.886 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: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -297.586035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.586035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.586035 (E_RNA) where: Base-Base interactions energy: -201.454 where: short stacking energy: -83.943 Base-Backbone interact. energy: 1.640 local terms energy: -97.772242 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -315.473605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.473605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.473605 (E_RNA) where: Base-Base interactions energy: -220.623 where: short stacking energy: -87.402 Base-Backbone interact. energy: -0.065 local terms energy: -94.785670 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -210.406272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.406272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.406272 (E_RNA) where: Base-Base interactions energy: -130.461 where: short stacking energy: -71.351 Base-Backbone interact. energy: -0.281 local terms energy: -79.664120 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -16.292 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: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -109.139307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.139307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.139307 (E_RNA) where: Base-Base interactions energy: -32.179 where: short stacking energy: -29.131 Base-Backbone interact. energy: -0.471 local terms energy: -76.489133 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -5.714 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: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -106.249037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.249037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.249037 (E_RNA) where: Base-Base interactions energy: -42.287 where: short stacking energy: -40.796 Base-Backbone interact. energy: -0.008 local terms energy: -63.954573 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -393.008930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.008930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.008930 (E_RNA) where: Base-Base interactions energy: -266.427 where: short stacking energy: -120.016 Base-Backbone interact. energy: 0.519 local terms energy: -127.100360 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -384.472663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.472663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.472663 (E_RNA) where: Base-Base interactions energy: -255.734 where: short stacking energy: -115.696 Base-Backbone interact. energy: -0.519 local terms energy: -128.219771 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -36.160 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: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -388.314507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.314507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.314507 (E_RNA) where: Base-Base interactions energy: -269.790 where: short stacking energy: -122.758 Base-Backbone interact. energy: -0.130 local terms energy: -118.394013 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -37.793 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: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -348.046514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.046514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.046514 (E_RNA) where: Base-Base interactions energy: -230.486 where: short stacking energy: -98.682 Base-Backbone interact. energy: -0.091 local terms energy: -117.469888 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -17.881 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: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -359.354724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.354724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.354724 (E_RNA) where: Base-Base interactions energy: -243.165 where: short stacking energy: -115.306 Base-Backbone interact. energy: -0.819 local terms energy: -115.370498 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -317.199083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.199083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.199083 (E_RNA) where: Base-Base interactions energy: -213.709 where: short stacking energy: -82.217 Base-Backbone interact. energy: -0.042 local terms energy: -103.448294 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -10.855 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: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -306.242908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.242908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.242908 (E_RNA) where: Base-Base interactions energy: -206.260 where: short stacking energy: -85.294 Base-Backbone interact. energy: -0.428 local terms energy: -99.554778 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -122.662069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.662069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.662069 (E_RNA) where: Base-Base interactions energy: -52.985 where: short stacking energy: -45.311 Base-Backbone interact. energy: 2.292 local terms energy: -71.969442 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -185.433009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.433009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.433009 (E_RNA) where: Base-Base interactions energy: -116.472 where: short stacking energy: -47.819 Base-Backbone interact. energy: -1.070 local terms energy: -67.891632 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -119.102700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.102700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.102700 (E_RNA) where: Base-Base interactions energy: -44.828 where: short stacking energy: -34.142 Base-Backbone interact. energy: -0.440 local terms energy: -73.834281 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -6.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -391.794820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.794820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.794820 (E_RNA) where: Base-Base interactions energy: -267.128 where: short stacking energy: -117.636 Base-Backbone interact. energy: -2.399 local terms energy: -122.267172 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -36.822 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: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -394.491385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.491385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.491385 (E_RNA) where: Base-Base interactions energy: -269.479 where: short stacking energy: -123.477 Base-Backbone interact. energy: -0.855 local terms energy: -124.157478 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -384.822343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.822343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.822343 (E_RNA) where: Base-Base interactions energy: -275.080 where: short stacking energy: -124.107 Base-Backbone interact. energy: -0.564 local terms energy: -109.178389 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -340.317118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.317118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.317118 (E_RNA) where: Base-Base interactions energy: -233.398 where: short stacking energy: -101.682 Base-Backbone interact. energy: -0.305 local terms energy: -106.614458 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -32.425 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: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -350.675099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.675099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.675099 (E_RNA) where: Base-Base interactions energy: -237.595 where: short stacking energy: -109.637 Base-Backbone interact. energy: -0.546 local terms energy: -112.533714 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -327.877263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.877263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.877263 (E_RNA) where: Base-Base interactions energy: -213.499 where: short stacking energy: -88.209 Base-Backbone interact. energy: -0.442 local terms energy: -113.936669 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -317.078277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.078277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.078277 (E_RNA) where: Base-Base interactions energy: -213.199 where: short stacking energy: -78.058 Base-Backbone interact. energy: -0.135 local terms energy: -103.743605 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -124.867807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.867807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.867807 (E_RNA) where: Base-Base interactions energy: -45.335 where: short stacking energy: -44.281 Base-Backbone interact. energy: -0.326 local terms energy: -79.206781 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -173.149980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.149980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.149980 (E_RNA) where: Base-Base interactions energy: -87.199 where: short stacking energy: -42.552 Base-Backbone interact. energy: 0.431 local terms energy: -86.381691 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -101.189178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.189178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.189178 (E_RNA) where: Base-Base interactions energy: -34.124 where: short stacking energy: -16.106 Base-Backbone interact. energy: 0.058 local terms energy: -67.122958 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: 8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -389.140116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.140116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.140116 (E_RNA) where: Base-Base interactions energy: -263.783 where: short stacking energy: -111.356 Base-Backbone interact. energy: -0.107 local terms energy: -125.249451 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -389.637704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.637704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.637704 (E_RNA) where: Base-Base interactions energy: -259.083 where: short stacking energy: -123.364 Base-Backbone interact. energy: -0.403 local terms energy: -130.152422 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -376.384986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.384986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.384986 (E_RNA) where: Base-Base interactions energy: -255.607 where: short stacking energy: -112.097 Base-Backbone interact. energy: -0.001 local terms energy: -120.777322 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -377.631979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.631979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.631979 (E_RNA) where: Base-Base interactions energy: -254.815 where: short stacking energy: -114.941 Base-Backbone interact. energy: -0.327 local terms energy: -122.490327 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -15.776 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: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -322.716683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.716683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.716683 (E_RNA) where: Base-Base interactions energy: -221.113 where: short stacking energy: -91.508 Base-Backbone interact. energy: -0.025 local terms energy: -101.579289 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -14.024 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: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -323.272385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.272385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.272385 (E_RNA) where: Base-Base interactions energy: -225.035 where: short stacking energy: -88.743 Base-Backbone interact. energy: 1.145 local terms energy: -99.382701 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -295.157946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.157946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.157946 (E_RNA) where: Base-Base interactions energy: -201.556 where: short stacking energy: -89.162 Base-Backbone interact. energy: -0.133 local terms energy: -93.468985 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -201.925561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.925561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.925561 (E_RNA) where: Base-Base interactions energy: -118.208 where: short stacking energy: -60.936 Base-Backbone interact. energy: -0.157 local terms energy: -83.560603 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -15.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -111.347851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.347851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.347851 (E_RNA) where: Base-Base interactions energy: -36.809 where: short stacking energy: -32.699 Base-Backbone interact. energy: -1.607 local terms energy: -72.931640 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -106.429983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.429983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.429983 (E_RNA) where: Base-Base interactions energy: -36.967 where: short stacking energy: -28.673 Base-Backbone interact. energy: -0.907 local terms energy: -68.556014 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -396.382037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.382037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.382037 (E_RNA) where: Base-Base interactions energy: -269.135 where: short stacking energy: -119.955 Base-Backbone interact. energy: -0.007 local terms energy: -127.240144 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -18.031 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: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -379.890220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.890220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.890220 (E_RNA) where: Base-Base interactions energy: -261.445 where: short stacking energy: -117.670 Base-Backbone interact. energy: -0.314 local terms energy: -118.131630 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.582 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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -377.536207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.536207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.536207 (E_RNA) where: Base-Base interactions energy: -256.688 where: short stacking energy: -118.552 Base-Backbone interact. energy: -0.417 local terms energy: -120.431197 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -370.741069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.741069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.741069 (E_RNA) where: Base-Base interactions energy: -250.293 where: short stacking energy: -103.347 Base-Backbone interact. energy: -0.317 local terms energy: -120.131035 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -316.234394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.234394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.234394 (E_RNA) where: Base-Base interactions energy: -213.840 where: short stacking energy: -87.459 Base-Backbone interact. energy: -0.677 local terms energy: -101.718119 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -24.966 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: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -298.054313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.054313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.054313 (E_RNA) where: Base-Base interactions energy: -210.095 where: short stacking energy: -76.875 Base-Backbone interact. energy: 0.074 local terms energy: -88.033255 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -318.711894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.711894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.711894 (E_RNA) where: Base-Base interactions energy: -218.573 where: short stacking energy: -99.358 Base-Backbone interact. energy: -0.821 local terms energy: -99.318091 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -15.775 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: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -216.402157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.402157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.402157 (E_RNA) where: Base-Base interactions energy: -130.334 where: short stacking energy: -68.096 Base-Backbone interact. energy: -0.799 local terms energy: -85.268572 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -109.683731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.683731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.683731 (E_RNA) where: Base-Base interactions energy: -42.273 where: short stacking energy: -38.567 Base-Backbone interact. energy: 1.213 local terms energy: -68.624587 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -0.550 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: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -129.184348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.184348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.184348 (E_RNA) where: Base-Base interactions energy: -48.280 where: short stacking energy: -44.687 Base-Backbone interact. energy: -0.313 local terms energy: -80.591307 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -390.200868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.200868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.200868 (E_RNA) where: Base-Base interactions energy: -267.429 where: short stacking energy: -114.873 Base-Backbone interact. energy: -0.541 local terms energy: -122.230990 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -394.128669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.128669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.128669 (E_RNA) where: Base-Base interactions energy: -264.650 where: short stacking energy: -118.459 Base-Backbone interact. energy: -0.082 local terms energy: -129.396039 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -383.361807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.361807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.361807 (E_RNA) where: Base-Base interactions energy: -250.787 where: short stacking energy: -117.615 Base-Backbone interact. energy: -0.005 local terms energy: -132.569678 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -366.175272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.175272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.175272 (E_RNA) where: Base-Base interactions energy: -248.529 where: short stacking energy: -109.793 Base-Backbone interact. energy: 0.069 local terms energy: -117.715817 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -331.454048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.454048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.454048 (E_RNA) where: Base-Base interactions energy: -228.151 where: short stacking energy: -98.288 Base-Backbone interact. energy: -0.566 local terms energy: -102.737899 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -26.309 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: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -314.296944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.296944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.296944 (E_RNA) where: Base-Base interactions energy: -220.148 where: short stacking energy: -92.477 Base-Backbone interact. energy: -0.976 local terms energy: -93.173048 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -13.813 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: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -318.971267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.971267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.971267 (E_RNA) where: Base-Base interactions energy: -216.837 where: short stacking energy: -89.948 Base-Backbone interact. energy: -0.094 local terms energy: -102.040417 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -220.865247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.865247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.865247 (E_RNA) where: Base-Base interactions energy: -137.951 where: short stacking energy: -58.607 Base-Backbone interact. energy: -0.549 local terms energy: -82.365218 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -12.884 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: 269 Temperature: 1.300000 Total energy: -122.721991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.721991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.721991 (E_RNA) where: Base-Base interactions energy: -55.062 where: short stacking energy: -39.731 Base-Backbone interact. energy: -0.411 local terms energy: -67.248024 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -118.759583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.759583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.759583 (E_RNA) where: Base-Base interactions energy: -51.029 where: short stacking energy: -43.184 Base-Backbone interact. energy: 1.465 local terms energy: -69.195238 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -391.896783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.896783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.896783 (E_RNA) where: Base-Base interactions energy: -261.993 where: short stacking energy: -118.102 Base-Backbone interact. energy: -0.415 local terms energy: -129.488799 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -381.531123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.531123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.531123 (E_RNA) where: Base-Base interactions energy: -265.061 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.003 local terms energy: -116.466698 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -371.947377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.947377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.947377 (E_RNA) where: Base-Base interactions energy: -244.892 where: short stacking energy: -108.715 Base-Backbone interact. energy: -0.095 local terms energy: -126.960097 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -32.834 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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -367.465301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.465301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.465301 (E_RNA) where: Base-Base interactions energy: -245.273 where: short stacking energy: -107.986 Base-Backbone interact. energy: -0.069 local terms energy: -122.123518 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -324.549300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.549300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.549300 (E_RNA) where: Base-Base interactions energy: -216.597 where: short stacking energy: -100.417 Base-Backbone interact. energy: -0.043 local terms energy: -107.909053 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -330.143294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.143294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.143294 (E_RNA) where: Base-Base interactions energy: -225.655 where: short stacking energy: -97.586 Base-Backbone interact. energy: -0.163 local terms energy: -104.325283 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -299.642946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.642946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.642946 (E_RNA) where: Base-Base interactions energy: -194.479 where: short stacking energy: -86.070 Base-Backbone interact. energy: -0.048 local terms energy: -105.115314 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -239.940927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.940927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.940927 (E_RNA) where: Base-Base interactions energy: -152.412 where: short stacking energy: -62.925 Base-Backbone interact. energy: 0.295 local terms energy: -87.824253 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -16.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -99.823027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.823027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.823027 (E_RNA) where: Base-Base interactions energy: -32.743 where: short stacking energy: -27.678 Base-Backbone interact. energy: -0.266 local terms energy: -66.814012 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: 4.556 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: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -102.414394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.414394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.414394 (E_RNA) where: Base-Base interactions energy: -31.169 where: short stacking energy: -23.828 Base-Backbone interact. energy: -0.180 local terms energy: -71.065052 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: 3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -394.860303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.860303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.860303 (E_RNA) where: Base-Base interactions energy: -275.899 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.002 local terms energy: -118.959025 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -16.913 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: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -380.679685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.679685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.679685 (E_RNA) where: Base-Base interactions energy: -259.447 where: short stacking energy: -119.945 Base-Backbone interact. energy: -0.182 local terms energy: -121.050568 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -371.364069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.364069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.364069 (E_RNA) where: Base-Base interactions energy: -250.556 where: short stacking energy: -117.944 Base-Backbone interact. energy: -0.032 local terms energy: -120.776303 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -14.782 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: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -372.260616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.260616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.260616 (E_RNA) where: Base-Base interactions energy: -253.256 where: short stacking energy: -113.750 Base-Backbone interact. energy: -0.150 local terms energy: -118.853804 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -35.985 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -321.020424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.020424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.020424 (E_RNA) where: Base-Base interactions energy: -221.677 where: short stacking energy: -89.047 Base-Backbone interact. energy: -0.051 local terms energy: -99.292414 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -309.345864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.345864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.345864 (E_RNA) where: Base-Base interactions energy: -199.434 where: short stacking energy: -88.888 Base-Backbone interact. energy: 0.501 local terms energy: -110.412906 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -25.730 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: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -324.654442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.654442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.654442 (E_RNA) where: Base-Base interactions energy: -220.784 where: short stacking energy: -93.013 Base-Backbone interact. energy: -0.059 local terms energy: -103.811603 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -12.732 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: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -294.608982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.608982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.608982 (E_RNA) where: Base-Base interactions energy: -202.353 where: short stacking energy: -77.286 Base-Backbone interact. energy: -1.042 local terms energy: -91.214692 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -122.761987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.761987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.761987 (E_RNA) where: Base-Base interactions energy: -38.591 where: short stacking energy: -29.098 Base-Backbone interact. energy: -0.502 local terms energy: -83.669492 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -112.470933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.470933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.470933 (E_RNA) where: Base-Base interactions energy: -44.324 where: short stacking energy: -26.469 Base-Backbone interact. energy: -0.311 local terms energy: -67.835322 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -391.258419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.258419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.258419 (E_RNA) where: Base-Base interactions energy: -269.045 where: short stacking energy: -120.576 Base-Backbone interact. energy: -0.278 local terms energy: -121.934732 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -390.277487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.277487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.277487 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.001 local terms energy: -123.031554 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -37.835 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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -389.179451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.179451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.179451 (E_RNA) where: Base-Base interactions energy: -253.247 where: short stacking energy: -120.765 Base-Backbone interact. energy: -2.013 local terms energy: -133.919981 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -38.629 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: 272 Temperature: 1.050000 Total energy: -368.534246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.534246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.534246 (E_RNA) where: Base-Base interactions energy: -246.548 where: short stacking energy: -110.249 Base-Backbone interact. energy: -1.871 local terms energy: -120.115019 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -25.987 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: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -333.888770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.888770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.888770 (E_RNA) where: Base-Base interactions energy: -237.539 where: short stacking energy: -87.994 Base-Backbone interact. energy: -1.054 local terms energy: -95.296035 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -339.435420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.435420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.435420 (E_RNA) where: Base-Base interactions energy: -238.687 where: short stacking energy: -100.929 Base-Backbone interact. energy: 0.357 local terms energy: -101.105692 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -323.137666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.137666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.137666 (E_RNA) where: Base-Base interactions energy: -215.652 where: short stacking energy: -91.252 Base-Backbone interact. energy: -0.853 local terms energy: -106.632987 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -297.789476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.789476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.789476 (E_RNA) where: Base-Base interactions energy: -202.023 where: short stacking energy: -85.137 Base-Backbone interact. energy: -0.124 local terms energy: -95.642762 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -25.222 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: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -115.808383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.808383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.808383 (E_RNA) where: Base-Base interactions energy: -39.364 where: short stacking energy: -39.364 Base-Backbone interact. energy: 0.150 local terms energy: -76.593583 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -108.019509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.019509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.019509 (E_RNA) where: Base-Base interactions energy: -41.657 where: short stacking energy: -33.128 Base-Backbone interact. energy: -0.132 local terms energy: -66.230323 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: 5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -395.320161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.320161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.320161 (E_RNA) where: Base-Base interactions energy: -268.994 where: short stacking energy: -128.519 Base-Backbone interact. energy: -0.023 local terms energy: -126.303354 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -395.000031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.000031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.000031 (E_RNA) where: Base-Base interactions energy: -264.667 where: short stacking energy: -123.787 Base-Backbone interact. energy: -0.712 local terms energy: -129.620901 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -373.398888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.398888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.398888 (E_RNA) where: Base-Base interactions energy: -248.610 where: short stacking energy: -101.831 Base-Backbone interact. energy: -0.090 local terms energy: -124.699666 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -382.583957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.583957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.583957 (E_RNA) where: Base-Base interactions energy: -257.211 where: short stacking energy: -117.806 Base-Backbone interact. energy: -0.015 local terms energy: -125.357467 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -35.603 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: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -342.626891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.626891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.626891 (E_RNA) where: Base-Base interactions energy: -232.762 where: short stacking energy: -95.756 Base-Backbone interact. energy: -0.098 local terms energy: -109.767393 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -31.929 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: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -326.877633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.877633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.877633 (E_RNA) where: Base-Base interactions energy: -216.046 where: short stacking energy: -89.115 Base-Backbone interact. energy: -0.040 local terms energy: -110.791099 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -322.474007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.474007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.474007 (E_RNA) where: Base-Base interactions energy: -225.003 where: short stacking energy: -85.803 Base-Backbone interact. energy: -0.063 local terms energy: -97.408118 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -291.416990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.416990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.416990 (E_RNA) where: Base-Base interactions energy: -194.214 where: short stacking energy: -74.488 Base-Backbone interact. energy: -0.184 local terms energy: -97.019295 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -115.682204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.682204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.682204 (E_RNA) where: Base-Base interactions energy: -54.372 where: short stacking energy: -30.355 Base-Backbone interact. energy: 1.222 local terms energy: -62.532363 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -109.531348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.531348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.531348 (E_RNA) where: Base-Base interactions energy: -38.840 where: short stacking energy: -24.914 Base-Backbone interact. energy: -0.412 local terms energy: -70.279199 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: 4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -389.373053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.373053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.373053 (E_RNA) where: Base-Base interactions energy: -268.177 where: short stacking energy: -107.981 Base-Backbone interact. energy: -0.311 local terms energy: -120.884810 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -16.735 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: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -384.059722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.059722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.059722 (E_RNA) where: Base-Base interactions energy: -255.640 where: short stacking energy: -115.773 Base-Backbone interact. energy: -0.785 local terms energy: -127.634379 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -21.396 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: 274 Temperature: 1.000000 Total energy: -376.334952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.334952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.334952 (E_RNA) where: Base-Base interactions energy: -252.002 where: short stacking energy: -110.505 Base-Backbone interact. energy: -0.215 local terms energy: -124.117800 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -374.854291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.854291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.854291 (E_RNA) where: Base-Base interactions energy: -254.943 where: short stacking energy: -113.221 Base-Backbone interact. energy: -0.675 local terms energy: -119.236306 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -33.073 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: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -338.311991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.311991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.311991 (E_RNA) where: Base-Base interactions energy: -231.941 where: short stacking energy: -97.463 Base-Backbone interact. energy: -0.108 local terms energy: -106.262929 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -25.557 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: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -334.078505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.078505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.078505 (E_RNA) where: Base-Base interactions energy: -218.515 where: short stacking energy: -88.552 Base-Backbone interact. energy: -0.031 local terms energy: -115.533115 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -27.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -306.055801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.055801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.055801 (E_RNA) where: Base-Base interactions energy: -214.314 where: short stacking energy: -86.413 Base-Backbone interact. energy: -0.433 local terms energy: -91.308539 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -10.106 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: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -284.058131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.058131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.058131 (E_RNA) where: Base-Base interactions energy: -183.052 where: short stacking energy: -80.174 Base-Backbone interact. energy: -0.669 local terms energy: -100.337119 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -120.287745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.287745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.287745 (E_RNA) where: Base-Base interactions energy: -49.421 where: short stacking energy: -45.850 Base-Backbone interact. energy: 1.463 local terms energy: -72.329551 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -8.378 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: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -108.060868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.060868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.060868 (E_RNA) where: Base-Base interactions energy: -41.467 where: short stacking energy: -37.316 Base-Backbone interact. energy: -0.269 local terms energy: -66.324837 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -9.559 flat angles P-C4'-P energy: -11.862 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: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -395.535485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.535485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.535485 (E_RNA) where: Base-Base interactions energy: -268.527 where: short stacking energy: -124.410 Base-Backbone interact. energy: -0.323 local terms energy: -126.685484 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -384.097485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.097485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.097485 (E_RNA) where: Base-Base interactions energy: -257.992 where: short stacking energy: -113.242 Base-Backbone interact. energy: -0.286 local terms energy: -125.819460 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -33.912 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: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -373.192865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.192865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.192865 (E_RNA) where: Base-Base interactions energy: -247.000 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.477 local terms energy: -125.716115 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -35.321 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: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -385.283196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.283196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.283196 (E_RNA) where: Base-Base interactions energy: -258.236 where: short stacking energy: -119.598 Base-Backbone interact. energy: -2.138 local terms energy: -124.908944 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -324.152330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.152330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.152330 (E_RNA) where: Base-Base interactions energy: -227.286 where: short stacking energy: -91.296 Base-Backbone interact. energy: -0.577 local terms energy: -96.289166 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -329.392530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.392530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.392530 (E_RNA) where: Base-Base interactions energy: -221.836 where: short stacking energy: -88.089 Base-Backbone interact. energy: -0.393 local terms energy: -107.163501 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -25.011 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: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -313.304573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.304573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.304573 (E_RNA) where: Base-Base interactions energy: -218.432 where: short stacking energy: -86.113 Base-Backbone interact. energy: -0.610 local terms energy: -94.262062 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -313.294249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.294249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.294249 (E_RNA) where: Base-Base interactions energy: -209.829 where: short stacking energy: -83.465 Base-Backbone interact. energy: -0.075 local terms energy: -103.390194 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -115.458397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.458397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.458397 (E_RNA) where: Base-Base interactions energy: -51.746 where: short stacking energy: -28.494 Base-Backbone interact. energy: -0.013 local terms energy: -63.699833 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: 5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -101.733193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.733193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.733193 (E_RNA) where: Base-Base interactions energy: -37.922 where: short stacking energy: -25.340 Base-Backbone interact. energy: -0.150 local terms energy: -63.661866 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -8.890 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: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -395.080994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.080994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.080994 (E_RNA) where: Base-Base interactions energy: -262.200 where: short stacking energy: -116.289 Base-Backbone interact. energy: 0.955 local terms energy: -133.836197 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -377.662164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.662164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.662164 (E_RNA) where: Base-Base interactions energy: -257.127 where: short stacking energy: -118.042 Base-Backbone interact. energy: -0.043 local terms energy: -120.491475 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -379.678304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.678304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.678304 (E_RNA) where: Base-Base interactions energy: -258.718 where: short stacking energy: -113.341 Base-Backbone interact. energy: 1.289 local terms energy: -122.249385 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -15.873 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -365.968186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.968186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.968186 (E_RNA) where: Base-Base interactions energy: -248.342 where: short stacking energy: -114.106 Base-Backbone interact. energy: -0.496 local terms energy: -117.130184 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -20.088 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: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -319.421311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.421311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.421311 (E_RNA) where: Base-Base interactions energy: -213.662 where: short stacking energy: -97.109 Base-Backbone interact. energy: -0.090 local terms energy: -105.669473 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -329.533013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.533013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.533013 (E_RNA) where: Base-Base interactions energy: -214.426 where: short stacking energy: -83.875 Base-Backbone interact. energy: -0.238 local terms energy: -114.868337 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -319.369556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.369556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.369556 (E_RNA) where: Base-Base interactions energy: -208.803 where: short stacking energy: -96.874 Base-Backbone interact. energy: -0.223 local terms energy: -110.343738 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -287.787737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.787737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.787737 (E_RNA) where: Base-Base interactions energy: -195.543 where: short stacking energy: -72.665 Base-Backbone interact. energy: -0.231 local terms energy: -92.013928 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -118.891763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.891763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.891763 (E_RNA) where: Base-Base interactions energy: -44.308 where: short stacking energy: -43.829 Base-Backbone interact. energy: -0.188 local terms energy: -74.396189 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -4.033 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: 276 Temperature: 1.350000 Total energy: -115.879380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.879380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.879380 (E_RNA) where: Base-Base interactions energy: -58.025 where: short stacking energy: -38.758 Base-Backbone interact. energy: 0.034 local terms energy: -57.887845 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -11.300 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -393.323592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.323592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.323592 (E_RNA) where: Base-Base interactions energy: -267.760 where: short stacking energy: -118.895 Base-Backbone interact. energy: 0.418 local terms energy: -125.981638 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -21.027 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: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -382.658253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.658253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.658253 (E_RNA) where: Base-Base interactions energy: -257.775 where: short stacking energy: -120.388 Base-Backbone interact. energy: -0.048 local terms energy: -124.835631 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -383.571340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.571340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.571340 (E_RNA) where: Base-Base interactions energy: -260.113 where: short stacking energy: -123.804 Base-Backbone interact. energy: -0.040 local terms energy: -123.419283 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -36.966 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -372.498307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.498307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.498307 (E_RNA) where: Base-Base interactions energy: -258.569 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.489 local terms energy: -113.440576 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -306.105933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.105933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.105933 (E_RNA) where: Base-Base interactions energy: -204.579 where: short stacking energy: -91.043 Base-Backbone interact. energy: -0.236 local terms energy: -101.291565 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -25.660 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: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -335.627512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.627512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.627512 (E_RNA) where: Base-Base interactions energy: -233.556 where: short stacking energy: -87.694 Base-Backbone interact. energy: -0.162 local terms energy: -101.909266 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -310.636476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.636476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.636476 (E_RNA) where: Base-Base interactions energy: -198.366 where: short stacking energy: -81.644 Base-Backbone interact. energy: -0.951 local terms energy: -111.319630 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -274.258292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.258292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.258292 (E_RNA) where: Base-Base interactions energy: -187.434 where: short stacking energy: -78.016 Base-Backbone interact. energy: -0.038 local terms energy: -86.785653 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -16.005 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -122.310757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.310757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.310757 (E_RNA) where: Base-Base interactions energy: -39.060 where: short stacking energy: -31.088 Base-Backbone interact. energy: -0.138 local terms energy: -83.113497 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -4.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -113.616575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.616575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.616575 (E_RNA) where: Base-Base interactions energy: -34.762 where: short stacking energy: -31.346 Base-Backbone interact. energy: 0.346 local terms energy: -79.200445 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -395.649833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.649833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.649833 (E_RNA) where: Base-Base interactions energy: -266.810 where: short stacking energy: -119.452 Base-Backbone interact. energy: -0.003 local terms energy: -128.837068 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -378.056850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.056850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.056850 (E_RNA) where: Base-Base interactions energy: -253.811 where: short stacking energy: -114.920 Base-Backbone interact. energy: -0.086 local terms energy: -124.160455 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -379.778329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.778329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.778329 (E_RNA) where: Base-Base interactions energy: -257.748 where: short stacking energy: -115.885 Base-Backbone interact. energy: -0.003 local terms energy: -122.027220 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -34.780 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -380.179723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.179723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.179723 (E_RNA) where: Base-Base interactions energy: -259.581 where: short stacking energy: -116.832 Base-Backbone interact. energy: -0.216 local terms energy: -120.382710 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -340.466615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.466615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.466615 (E_RNA) where: Base-Base interactions energy: -240.643 where: short stacking energy: -97.954 Base-Backbone interact. energy: -0.413 local terms energy: -99.410822 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -25.673 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: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -309.149364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.149364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.149364 (E_RNA) where: Base-Base interactions energy: -207.524 where: short stacking energy: -84.423 Base-Backbone interact. energy: -0.882 local terms energy: -100.743308 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -332.614362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.614362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.614362 (E_RNA) where: Base-Base interactions energy: -225.846 where: short stacking energy: -101.874 Base-Backbone interact. energy: -0.156 local terms energy: -106.611611 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -291.124337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.124337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.124337 (E_RNA) where: Base-Base interactions energy: -188.711 where: short stacking energy: -82.162 Base-Backbone interact. energy: -0.104 local terms energy: -102.309233 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -115.873029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.873029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.873029 (E_RNA) where: Base-Base interactions energy: -64.954 where: short stacking energy: -41.434 Base-Backbone interact. energy: 0.327 local terms energy: -51.245752 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -4.082 tors. eta vs tors. theta energy: -0.394 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: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -101.540044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.540044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.540044 (E_RNA) where: Base-Base interactions energy: -30.677 where: short stacking energy: -29.057 Base-Backbone interact. energy: 0.855 local terms energy: -71.717306 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -392.946180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.946180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.946180 (E_RNA) where: Base-Base interactions energy: -265.651 where: short stacking energy: -122.168 Base-Backbone interact. energy: -0.250 local terms energy: -127.044862 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -36.636 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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -370.318272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.318272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.318272 (E_RNA) where: Base-Base interactions energy: -251.641 where: short stacking energy: -106.137 Base-Backbone interact. energy: -0.204 local terms energy: -118.472888 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -32.122 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: 279 Temperature: 1.000000 Total energy: -371.551546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.551546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.551546 (E_RNA) where: Base-Base interactions energy: -253.130 where: short stacking energy: -107.148 Base-Backbone interact. energy: -0.188 local terms energy: -118.233618 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -356.617387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.617387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.617387 (E_RNA) where: Base-Base interactions energy: -245.748 where: short stacking energy: -106.558 Base-Backbone interact. energy: -0.196 local terms energy: -110.673469 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -27.303 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: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -319.070647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.070647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.070647 (E_RNA) where: Base-Base interactions energy: -220.433 where: short stacking energy: -87.320 Base-Backbone interact. energy: -0.200 local terms energy: -98.437461 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -28.883 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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -304.792663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.792663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.792663 (E_RNA) where: Base-Base interactions energy: -197.080 where: short stacking energy: -81.779 Base-Backbone interact. energy: -0.343 local terms energy: -107.369664 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -307.865179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.865179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.865179 (E_RNA) where: Base-Base interactions energy: -209.280 where: short stacking energy: -79.373 Base-Backbone interact. energy: -0.055 local terms energy: -98.529842 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -255.944115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.944115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.944115 (E_RNA) where: Base-Base interactions energy: -158.863 where: short stacking energy: -84.507 Base-Backbone interact. energy: -0.123 local terms energy: -96.958305 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -114.230386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.230386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.230386 (E_RNA) where: Base-Base interactions energy: -43.414 where: short stacking energy: -33.157 Base-Backbone interact. energy: 0.924 local terms energy: -71.740512 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -100.369040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.369040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.369040 (E_RNA) where: Base-Base interactions energy: -30.849 where: short stacking energy: -28.082 Base-Backbone interact. energy: 1.738 local terms energy: -71.257967 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -381.459411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.459411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.459411 (E_RNA) where: Base-Base interactions energy: -262.686 where: short stacking energy: -110.190 Base-Backbone interact. energy: -0.257 local terms energy: -118.516813 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -383.698330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.698330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.698330 (E_RNA) where: Base-Base interactions energy: -257.841 where: short stacking energy: -117.800 Base-Backbone interact. energy: -0.465 local terms energy: -125.392419 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -374.396049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.396049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.396049 (E_RNA) where: Base-Base interactions energy: -252.891 where: short stacking energy: -114.015 Base-Backbone interact. energy: -0.110 local terms energy: -121.395249 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -37.658 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: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -376.100880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.100880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.100880 (E_RNA) where: Base-Base interactions energy: -249.257 where: short stacking energy: -112.114 Base-Backbone interact. energy: -0.422 local terms energy: -126.422478 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -334.487704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.487704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.487704 (E_RNA) where: Base-Base interactions energy: -231.452 where: short stacking energy: -95.229 Base-Backbone interact. energy: -0.197 local terms energy: -102.839028 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -317.259160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.259160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.259160 (E_RNA) where: Base-Base interactions energy: -216.034 where: short stacking energy: -85.323 Base-Backbone interact. energy: -0.437 local terms energy: -100.788040 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -321.263598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.263598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.263598 (E_RNA) where: Base-Base interactions energy: -216.533 where: short stacking energy: -74.207 Base-Backbone interact. energy: -0.290 local terms energy: -104.440108 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -16.616 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: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -216.137278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.137278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.137278 (E_RNA) where: Base-Base interactions energy: -137.603 where: short stacking energy: -71.514 Base-Backbone interact. energy: -0.002 local terms energy: -78.532152 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -8.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -130.584857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.584857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.584857 (E_RNA) where: Base-Base interactions energy: -56.199 where: short stacking energy: -40.568 Base-Backbone interact. energy: -0.306 local terms energy: -74.079735 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -109.709905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.709905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.709905 (E_RNA) where: Base-Base interactions energy: -40.118 where: short stacking energy: -38.269 Base-Backbone interact. energy: -0.046 local terms energy: -69.545242 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -396.622845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.622845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.622845 (E_RNA) where: Base-Base interactions energy: -275.217 where: short stacking energy: -122.267 Base-Backbone interact. energy: -0.323 local terms energy: -121.082910 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -30.535 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -389.926262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.926262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.926262 (E_RNA) where: Base-Base interactions energy: -261.038 where: short stacking energy: -121.569 Base-Backbone interact. energy: -0.158 local terms energy: -128.729488 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -34.847 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: 281 Temperature: 1.000000 Total energy: -372.600772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.600772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.600772 (E_RNA) where: Base-Base interactions energy: -256.517 where: short stacking energy: -113.249 Base-Backbone interact. energy: -0.899 local terms energy: -115.184461 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -33.696 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: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -324.299114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.299114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.299114 (E_RNA) where: Base-Base interactions energy: -216.605 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.048 local terms energy: -107.646204 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -364.556208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.556208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.556208 (E_RNA) where: Base-Base interactions energy: -243.683 where: short stacking energy: -108.468 Base-Backbone interact. energy: -0.712 local terms energy: -120.161159 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -327.629585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.629585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.629585 (E_RNA) where: Base-Base interactions energy: -220.815 where: short stacking energy: -92.317 Base-Backbone interact. energy: -0.159 local terms energy: -106.655854 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -309.225702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.225702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.225702 (E_RNA) where: Base-Base interactions energy: -216.666 where: short stacking energy: -95.694 Base-Backbone interact. energy: -0.090 local terms energy: -92.469656 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -24.299 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -207.132545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.132545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.132545 (E_RNA) where: Base-Base interactions energy: -135.297 where: short stacking energy: -60.532 Base-Backbone interact. energy: -0.214 local terms energy: -71.621974 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -132.625734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.625734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.625734 (E_RNA) where: Base-Base interactions energy: -47.239 where: short stacking energy: -47.239 Base-Backbone interact. energy: -0.080 local terms energy: -85.306449 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -9.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -111.261051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.261051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.261051 (E_RNA) where: Base-Base interactions energy: -37.772 where: short stacking energy: -32.626 Base-Backbone interact. energy: 1.354 local terms energy: -74.843137 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -386.287838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.287838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.287838 (E_RNA) where: Base-Base interactions energy: -265.406 where: short stacking energy: -119.114 Base-Backbone interact. energy: -0.002 local terms energy: -120.879465 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -384.702957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.702957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.702957 (E_RNA) where: Base-Base interactions energy: -264.683 where: short stacking energy: -113.962 Base-Backbone interact. energy: -0.115 local terms energy: -119.904774 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -370.068764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.068764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.068764 (E_RNA) where: Base-Base interactions energy: -254.778 where: short stacking energy: -115.880 Base-Backbone interact. energy: -0.218 local terms energy: -115.072109 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -329.895691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.895691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.895691 (E_RNA) where: Base-Base interactions energy: -225.211 where: short stacking energy: -94.303 Base-Backbone interact. energy: -0.845 local terms energy: -103.839470 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -316.432438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.432438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.432438 (E_RNA) where: Base-Base interactions energy: -224.796 where: short stacking energy: -88.213 Base-Backbone interact. energy: -0.411 local terms energy: -91.225655 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -350.884187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.884187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.884187 (E_RNA) where: Base-Base interactions energy: -228.850 where: short stacking energy: -103.658 Base-Backbone interact. energy: -0.057 local terms energy: -121.977018 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -305.397954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.397954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.397954 (E_RNA) where: Base-Base interactions energy: -205.229 where: short stacking energy: -91.063 Base-Backbone interact. energy: -0.313 local terms energy: -99.855709 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -217.665259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.665259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.665259 (E_RNA) where: Base-Base interactions energy: -127.217 where: short stacking energy: -64.355 Base-Backbone interact. energy: -0.070 local terms energy: -90.378534 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -17.797 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: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -114.516603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.516603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.516603 (E_RNA) where: Base-Base interactions energy: -42.405 where: short stacking energy: -32.633 Base-Backbone interact. energy: -0.301 local terms energy: -71.810114 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -16.773 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: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -115.346125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.346125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.346125 (E_RNA) where: Base-Base interactions energy: -29.338 where: short stacking energy: -29.338 Base-Backbone interact. energy: 0.371 local terms energy: -86.378786 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -385.386519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.386519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.386519 (E_RNA) where: Base-Base interactions energy: -268.748 where: short stacking energy: -108.194 Base-Backbone interact. energy: -0.345 local terms energy: -116.292721 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -381.984615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.984615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.984615 (E_RNA) where: Base-Base interactions energy: -260.084 where: short stacking energy: -116.058 Base-Backbone interact. energy: -0.748 local terms energy: -121.152335 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -16.517 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: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -381.847150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.847150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.847150 (E_RNA) where: Base-Base interactions energy: -252.281 where: short stacking energy: -110.256 Base-Backbone interact. energy: -0.133 local terms energy: -129.433234 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -343.095065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.095065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.095065 (E_RNA) where: Base-Base interactions energy: -232.185 where: short stacking energy: -97.266 Base-Backbone interact. energy: 0.401 local terms energy: -111.311010 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -319.790495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.790495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.790495 (E_RNA) where: Base-Base interactions energy: -221.896 where: short stacking energy: -90.371 Base-Backbone interact. energy: -0.544 local terms energy: -97.350517 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -321.002288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.002288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.002288 (E_RNA) where: Base-Base interactions energy: -221.636 where: short stacking energy: -91.174 Base-Backbone interact. energy: -0.184 local terms energy: -99.183169 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -343.996962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.996962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.996962 (E_RNA) where: Base-Base interactions energy: -231.789 where: short stacking energy: -104.465 Base-Backbone interact. energy: -0.003 local terms energy: -112.205103 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -34.917 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: 283 Temperature: 1.250000 Total energy: -216.742345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.742345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.742345 (E_RNA) where: Base-Base interactions energy: -123.626 where: short stacking energy: -66.503 Base-Backbone interact. energy: 2.845 local terms energy: -95.961342 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -12.476 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: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -120.184677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.184677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.184677 (E_RNA) where: Base-Base interactions energy: -35.825 where: short stacking energy: -35.673 Base-Backbone interact. energy: -0.200 local terms energy: -84.160529 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -133.124923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.124923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.124923 (E_RNA) where: Base-Base interactions energy: -63.696 where: short stacking energy: -28.874 Base-Backbone interact. energy: -1.036 local terms energy: -68.393251 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -386.129789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.129789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.129789 (E_RNA) where: Base-Base interactions energy: -262.954 where: short stacking energy: -118.198 Base-Backbone interact. energy: -0.002 local terms energy: -123.173497 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -17.596 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: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -383.523171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.523171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.523171 (E_RNA) where: Base-Base interactions energy: -263.417 where: short stacking energy: -113.150 Base-Backbone interact. energy: -0.002 local terms energy: -120.103994 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -377.309337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.309337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.309337 (E_RNA) where: Base-Base interactions energy: -253.984 where: short stacking energy: -115.108 Base-Backbone interact. energy: -0.016 local terms energy: -123.308687 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -328.234000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.234000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.234000 (E_RNA) where: Base-Base interactions energy: -230.530 where: short stacking energy: -98.608 Base-Backbone interact. energy: 0.323 local terms energy: -98.027193 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -322.819608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.819608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.819608 (E_RNA) where: Base-Base interactions energy: -213.803 where: short stacking energy: -92.709 Base-Backbone interact. energy: -0.067 local terms energy: -108.949196 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -27.016 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: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -311.276370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.276370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.276370 (E_RNA) where: Base-Base interactions energy: -217.779 where: short stacking energy: -91.484 Base-Backbone interact. energy: -0.584 local terms energy: -92.913168 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -28.285 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: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -343.067501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.067501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.067501 (E_RNA) where: Base-Base interactions energy: -225.582 where: short stacking energy: -94.224 Base-Backbone interact. energy: -0.726 local terms energy: -116.758818 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -226.961517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.961517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.961517 (E_RNA) where: Base-Base interactions energy: -151.973 where: short stacking energy: -68.586 Base-Backbone interact. energy: -0.094 local terms energy: -74.894155 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -11.002 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -107.597219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.597219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.597219 (E_RNA) where: Base-Base interactions energy: -42.192 where: short stacking energy: -41.007 Base-Backbone interact. energy: -0.171 local terms energy: -65.234273 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -2.596 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: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -127.329959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.329959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.329959 (E_RNA) where: Base-Base interactions energy: -55.558 where: short stacking energy: -33.052 Base-Backbone interact. energy: -0.043 local terms energy: -71.728733 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -397.060362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.060362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.060362 (E_RNA) where: Base-Base interactions energy: -265.923 where: short stacking energy: -127.671 Base-Backbone interact. energy: -0.034 local terms energy: -131.103139 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -40.436 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: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -394.255170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.255170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.255170 (E_RNA) where: Base-Base interactions energy: -267.312 where: short stacking energy: -116.871 Base-Backbone interact. energy: 0.148 local terms energy: -127.091321 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -376.232965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.232965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.232965 (E_RNA) where: Base-Base interactions energy: -254.812 where: short stacking energy: -109.995 Base-Backbone interact. energy: -0.116 local terms energy: -121.305221 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -33.844 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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -359.898560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.898560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.898560 (E_RNA) where: Base-Base interactions energy: -237.836 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.240 local terms energy: -121.823048 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -323.150343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.150343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.150343 (E_RNA) where: Base-Base interactions energy: -217.294 where: short stacking energy: -97.334 Base-Backbone interact. energy: -0.227 local terms energy: -105.629528 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -357.297403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.297403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.297403 (E_RNA) where: Base-Base interactions energy: -235.514 where: short stacking energy: -104.277 Base-Backbone interact. energy: -0.004 local terms energy: -121.780026 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -35.380 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: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -321.091280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.091280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.091280 (E_RNA) where: Base-Base interactions energy: -227.894 where: short stacking energy: -86.558 Base-Backbone interact. energy: -0.161 local terms energy: -93.036982 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -26.816 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: 285 Temperature: 1.250000 Total energy: -251.894759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.894759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.894759 (E_RNA) where: Base-Base interactions energy: -157.622 where: short stacking energy: -67.539 Base-Backbone interact. energy: 1.795 local terms energy: -96.067420 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -109.446446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.446446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.446446 (E_RNA) where: Base-Base interactions energy: -32.306 where: short stacking energy: -32.306 Base-Backbone interact. energy: -0.361 local terms energy: -76.779717 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: 6.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -107.441806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.441806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.441806 (E_RNA) where: Base-Base interactions energy: -36.463 where: short stacking energy: -32.904 Base-Backbone interact. energy: 0.885 local terms energy: -71.864334 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -398.714455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.714455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.714455 (E_RNA) where: Base-Base interactions energy: -267.357 where: short stacking energy: -119.117 Base-Backbone interact. energy: -0.216 local terms energy: -131.141636 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -21.156 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -381.373891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.373891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.373891 (E_RNA) where: Base-Base interactions energy: -249.373 where: short stacking energy: -105.783 Base-Backbone interact. energy: -0.725 local terms energy: -131.275343 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -380.981640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.981640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.981640 (E_RNA) where: Base-Base interactions energy: -256.591 where: short stacking energy: -116.784 Base-Backbone interact. energy: -0.230 local terms energy: -124.161392 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -324.144347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.144347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.144347 (E_RNA) where: Base-Base interactions energy: -222.495 where: short stacking energy: -94.292 Base-Backbone interact. energy: -0.111 local terms energy: -101.538864 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -366.787293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.787293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.787293 (E_RNA) where: Base-Base interactions energy: -259.401 where: short stacking energy: -112.003 Base-Backbone interact. energy: -0.083 local terms energy: -107.302791 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -330.440772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.440772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.440772 (E_RNA) where: Base-Base interactions energy: -220.781 where: short stacking energy: -89.216 Base-Backbone interact. energy: -0.027 local terms energy: -109.632757 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -238.699212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.699212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.699212 (E_RNA) where: Base-Base interactions energy: -156.289 where: short stacking energy: -63.597 Base-Backbone interact. energy: -0.021 local terms energy: -82.389223 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -14.149 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: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -289.923083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.923083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.923083 (E_RNA) where: Base-Base interactions energy: -199.730 where: short stacking energy: -81.155 Base-Backbone interact. energy: -0.196 local terms energy: -89.996799 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -118.679020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.679020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.679020 (E_RNA) where: Base-Base interactions energy: -37.122 where: short stacking energy: -34.178 Base-Backbone interact. energy: -0.166 local terms energy: -81.390771 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -98.766548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.766548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.766548 (E_RNA) where: Base-Base interactions energy: -30.530 where: short stacking energy: -20.343 Base-Backbone interact. energy: 0.723 local terms energy: -68.958909 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -393.040666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.040666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.040666 (E_RNA) where: Base-Base interactions energy: -263.491 where: short stacking energy: -123.511 Base-Backbone interact. energy: -1.168 local terms energy: -128.381784 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -380.012992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.012992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.012992 (E_RNA) where: Base-Base interactions energy: -254.939 where: short stacking energy: -115.883 Base-Backbone interact. energy: -0.010 local terms energy: -125.064103 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -34.388 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: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -370.818049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.818049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.818049 (E_RNA) where: Base-Base interactions energy: -252.004 where: short stacking energy: -116.747 Base-Backbone interact. energy: -0.011 local terms energy: -118.803212 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -375.209008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.209008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.209008 (E_RNA) where: Base-Base interactions energy: -256.061 where: short stacking energy: -118.740 Base-Backbone interact. energy: -0.003 local terms energy: -119.145857 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -320.256041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.256041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.256041 (E_RNA) where: Base-Base interactions energy: -221.871 where: short stacking energy: -90.398 Base-Backbone interact. energy: -0.499 local terms energy: -97.885613 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -332.548111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.548111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.548111 (E_RNA) where: Base-Base interactions energy: -224.564 where: short stacking energy: -99.322 Base-Backbone interact. energy: -0.007 local terms energy: -107.977361 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -247.994062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.994062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.994062 (E_RNA) where: Base-Base interactions energy: -160.251 where: short stacking energy: -69.383 Base-Backbone interact. energy: -0.035 local terms energy: -87.707680 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -22.300 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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -298.432297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.432297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.432297 (E_RNA) where: Base-Base interactions energy: -193.245 where: short stacking energy: -88.462 Base-Backbone interact. energy: -0.016 local terms energy: -105.170903 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -30.828 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: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -106.039054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.039054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.039054 (E_RNA) where: Base-Base interactions energy: -32.887 where: short stacking energy: -31.366 Base-Backbone interact. energy: -0.577 local terms energy: -72.575475 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -2.166 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: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -103.272672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.272672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.272672 (E_RNA) where: Base-Base interactions energy: -37.696 where: short stacking energy: -29.224 Base-Backbone interact. energy: -0.718 local terms energy: -64.858440 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: 4.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -399.517055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.517055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.517055 (E_RNA) where: Base-Base interactions energy: -269.863 where: short stacking energy: -125.473 Base-Backbone interact. energy: -0.002 local terms energy: -129.652204 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -20.634 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: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -380.562962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.562962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.562962 (E_RNA) where: Base-Base interactions energy: -255.842 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.025 local terms energy: -124.696043 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -18.209 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: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -379.434135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.434135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.434135 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -120.442 Base-Backbone interact. energy: -0.004 local terms energy: -115.322732 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -374.213057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.213057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.213057 (E_RNA) where: Base-Base interactions energy: -254.072 where: short stacking energy: -118.535 Base-Backbone interact. energy: -0.012 local terms energy: -120.129214 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -324.674780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.674780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.674780 (E_RNA) where: Base-Base interactions energy: -216.600 where: short stacking energy: -88.949 Base-Backbone interact. energy: -0.344 local terms energy: -107.730868 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -312.220750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.220750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.220750 (E_RNA) where: Base-Base interactions energy: -219.748 where: short stacking energy: -81.649 Base-Backbone interact. energy: -0.310 local terms energy: -92.161895 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -20.038 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: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -291.482462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.482462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.482462 (E_RNA) where: Base-Base interactions energy: -192.588 where: short stacking energy: -80.674 Base-Backbone interact. energy: -0.325 local terms energy: -98.569841 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -234.841595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.841595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.841595 (E_RNA) where: Base-Base interactions energy: -154.832 where: short stacking energy: -74.688 Base-Backbone interact. energy: -0.005 local terms energy: -80.004559 where: bonds (distance) C4'-P energy: -8.052 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -119.306654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.306654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.306654 (E_RNA) where: Base-Base interactions energy: -44.775 where: short stacking energy: -31.673 Base-Backbone interact. energy: -0.316 local terms energy: -74.216198 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -110.019667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.019667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.019667 (E_RNA) where: Base-Base interactions energy: -47.624 where: short stacking energy: -26.350 Base-Backbone interact. energy: -0.051 local terms energy: -62.345099 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: 11.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -390.098090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.098090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.098090 (E_RNA) where: Base-Base interactions energy: -271.048 where: short stacking energy: -123.314 Base-Backbone interact. energy: -0.003 local terms energy: -119.047474 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -17.758 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: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -373.366965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.366965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.366965 (E_RNA) where: Base-Base interactions energy: -249.727 where: short stacking energy: -111.978 Base-Backbone interact. energy: -0.002 local terms energy: -123.637988 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -375.575856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.575856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.575856 (E_RNA) where: Base-Base interactions energy: -257.951 where: short stacking energy: -116.331 Base-Backbone interact. energy: -0.306 local terms energy: -117.318234 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -14.929 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: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -370.998539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.998539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.998539 (E_RNA) where: Base-Base interactions energy: -256.316 where: short stacking energy: -116.053 Base-Backbone interact. energy: -0.059 local terms energy: -114.623824 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -15.652 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: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -326.665922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.665922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.665922 (E_RNA) where: Base-Base interactions energy: -223.865 where: short stacking energy: -95.722 Base-Backbone interact. energy: -0.115 local terms energy: -102.686613 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -24.341 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: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -288.276125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.276125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.276125 (E_RNA) where: Base-Base interactions energy: -197.247 where: short stacking energy: -82.500 Base-Backbone interact. energy: -0.043 local terms energy: -90.987089 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -316.382656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.382656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.382656 (E_RNA) where: Base-Base interactions energy: -215.180 where: short stacking energy: -82.224 Base-Backbone interact. energy: -0.272 local terms energy: -100.930732 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -20.994 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: 289 Temperature: 1.250000 Total energy: -224.608417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.608417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.608417 (E_RNA) where: Base-Base interactions energy: -140.943 where: short stacking energy: -61.539 Base-Backbone interact. energy: -0.345 local terms energy: -83.320275 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -131.773875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.773875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.773875 (E_RNA) where: Base-Base interactions energy: -63.747 where: short stacking energy: -37.229 Base-Backbone interact. energy: -0.238 local terms energy: -67.789407 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: 3.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -105.132317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.132317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.132317 (E_RNA) where: Base-Base interactions energy: -41.280 where: short stacking energy: -37.682 Base-Backbone interact. energy: 0.158 local terms energy: -64.010011 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -1.119 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: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -398.741922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.741922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.741922 (E_RNA) where: Base-Base interactions energy: -269.823 where: short stacking energy: -122.156 Base-Backbone interact. energy: -0.239 local terms energy: -128.679909 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -380.066466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.066466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.066466 (E_RNA) where: Base-Base interactions energy: -260.626 where: short stacking energy: -116.946 Base-Backbone interact. energy: -0.071 local terms energy: -119.369683 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -36.962 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: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -381.101744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.101744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.101744 (E_RNA) where: Base-Base interactions energy: -252.764 where: short stacking energy: -122.470 Base-Backbone interact. energy: -0.009 local terms energy: -128.328832 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -36.176 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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -366.551931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.551931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.551931 (E_RNA) where: Base-Base interactions energy: -248.523 where: short stacking energy: -113.460 Base-Backbone interact. energy: -0.038 local terms energy: -117.990880 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -35.928 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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -338.118594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.118594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.118594 (E_RNA) where: Base-Base interactions energy: -227.190 where: short stacking energy: -107.515 Base-Backbone interact. energy: -0.938 local terms energy: -109.990840 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -315.943152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.943152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.943152 (E_RNA) where: Base-Base interactions energy: -215.837 where: short stacking energy: -89.160 Base-Backbone interact. energy: -0.579 local terms energy: -99.526588 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -298.028471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.028471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.028471 (E_RNA) where: Base-Base interactions energy: -194.619 where: short stacking energy: -79.490 Base-Backbone interact. energy: -0.260 local terms energy: -103.149025 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -238.314624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.314624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.314624 (E_RNA) where: Base-Base interactions energy: -152.485 where: short stacking energy: -67.654 Base-Backbone interact. energy: -0.266 local terms energy: -85.562882 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -132.384581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.384581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.384581 (E_RNA) where: Base-Base interactions energy: -63.747 where: short stacking energy: -37.229 Base-Backbone interact. energy: -0.258 local terms energy: -68.379180 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: 3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -121.041935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.041935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.041935 (E_RNA) where: Base-Base interactions energy: -54.294 where: short stacking energy: -38.772 Base-Backbone interact. energy: 1.165 local terms energy: -67.913307 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -2.109 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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -394.359710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.359710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.359710 (E_RNA) where: Base-Base interactions energy: -263.890 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.006 local terms energy: -130.463853 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -38.597 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: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -378.452436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.452436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.452436 (E_RNA) where: Base-Base interactions energy: -255.582 where: short stacking energy: -121.161 Base-Backbone interact. energy: -0.004 local terms energy: -122.866096 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -17.953 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: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -377.035338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.035338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.035338 (E_RNA) where: Base-Base interactions energy: -261.976 where: short stacking energy: -118.319 Base-Backbone interact. energy: -1.009 local terms energy: -114.050301 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -370.547498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.547498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.547498 (E_RNA) where: Base-Base interactions energy: -249.660 where: short stacking energy: -109.251 Base-Backbone interact. energy: -0.002 local terms energy: -120.885515 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -344.068001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.068001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.068001 (E_RNA) where: Base-Base interactions energy: -238.509 where: short stacking energy: -98.007 Base-Backbone interact. energy: -0.280 local terms energy: -105.279176 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -312.836553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.836553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.836553 (E_RNA) where: Base-Base interactions energy: -214.822 where: short stacking energy: -85.154 Base-Backbone interact. energy: -0.265 local terms energy: -97.749410 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -293.539565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.539565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.539565 (E_RNA) where: Base-Base interactions energy: -206.055 where: short stacking energy: -79.655 Base-Backbone interact. energy: -0.434 local terms energy: -87.050817 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -16.967 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: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -317.667866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.667866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.667866 (E_RNA) where: Base-Base interactions energy: -194.191 where: short stacking energy: -87.963 Base-Backbone interact. energy: -1.965 local terms energy: -121.512084 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -30.416 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: 291 Temperature: 1.300000 Total energy: -120.060842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.060842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.060842 (E_RNA) where: Base-Base interactions energy: -44.032 where: short stacking energy: -40.244 Base-Backbone interact. energy: -0.208 local terms energy: -75.821266 where: bonds (distance) C4'-P energy: -9.633 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -109.353322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.353322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.353322 (E_RNA) where: Base-Base interactions energy: -32.015 where: short stacking energy: -30.698 Base-Backbone interact. energy: 3.083 local terms energy: -80.421237 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -6.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -388.689813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.689813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.689813 (E_RNA) where: Base-Base interactions energy: -270.493 where: short stacking energy: -123.631 Base-Backbone interact. energy: -0.638 local terms energy: -117.558541 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -390.673709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.673709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.673709 (E_RNA) where: Base-Base interactions energy: -271.612 where: short stacking energy: -126.676 Base-Backbone interact. energy: -0.852 local terms energy: -118.210478 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -381.606742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.606742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.606742 (E_RNA) where: Base-Base interactions energy: -257.380 where: short stacking energy: -115.259 Base-Backbone interact. energy: -0.539 local terms energy: -123.687978 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -370.017055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.017055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.017055 (E_RNA) where: Base-Base interactions energy: -255.589 where: short stacking energy: -112.251 Base-Backbone interact. energy: -0.445 local terms energy: -113.982302 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -33.881 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: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -324.343888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.343888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.343888 (E_RNA) where: Base-Base interactions energy: -219.437 where: short stacking energy: -81.122 Base-Backbone interact. energy: 0.509 local terms energy: -105.416407 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -326.901650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.901650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.901650 (E_RNA) where: Base-Base interactions energy: -218.007 where: short stacking energy: -93.817 Base-Backbone interact. energy: -0.056 local terms energy: -108.838446 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -30.880 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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -293.152176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.152176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.152176 (E_RNA) where: Base-Base interactions energy: -199.146 where: short stacking energy: -91.675 Base-Backbone interact. energy: -0.306 local terms energy: -93.700911 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -12.159 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: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -297.320466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.320466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.320466 (E_RNA) where: Base-Base interactions energy: -201.835 where: short stacking energy: -92.421 Base-Backbone interact. energy: -0.352 local terms energy: -95.132851 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -117.685193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.685193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.685193 (E_RNA) where: Base-Base interactions energy: -37.335 where: short stacking energy: -37.335 Base-Backbone interact. energy: 0.089 local terms energy: -80.438839 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -106.563320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.563320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.563320 (E_RNA) where: Base-Base interactions energy: -34.574 where: short stacking energy: -34.574 Base-Backbone interact. energy: 0.276 local terms energy: -72.266181 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -391.701220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.701220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.701220 (E_RNA) where: Base-Base interactions energy: -272.826 where: short stacking energy: -119.287 Base-Backbone interact. energy: -1.439 local terms energy: -117.436572 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -385.533982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.533982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.533982 (E_RNA) where: Base-Base interactions energy: -261.066 where: short stacking energy: -117.690 Base-Backbone interact. energy: 0.804 local terms energy: -125.272386 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -38.071 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: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -381.344500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.344500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.344500 (E_RNA) where: Base-Base interactions energy: -257.831 where: short stacking energy: -112.833 Base-Backbone interact. energy: -1.179 local terms energy: -122.334362 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -35.663 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: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -333.181812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.181812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.181812 (E_RNA) where: Base-Base interactions energy: -220.131 where: short stacking energy: -96.650 Base-Backbone interact. energy: -1.441 local terms energy: -111.609841 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -26.304 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: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -368.776383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.776383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.776383 (E_RNA) where: Base-Base interactions energy: -257.543 where: short stacking energy: -108.486 Base-Backbone interact. energy: -0.076 local terms energy: -111.157306 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -299.765586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.765586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.765586 (E_RNA) where: Base-Base interactions energy: -198.486 where: short stacking energy: -82.226 Base-Backbone interact. energy: -0.076 local terms energy: -101.203546 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -297.053728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.053728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.053728 (E_RNA) where: Base-Base interactions energy: -196.713 where: short stacking energy: -79.127 Base-Backbone interact. energy: -0.526 local terms energy: -99.814455 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -250.990264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.990264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.990264 (E_RNA) where: Base-Base interactions energy: -164.983 where: short stacking energy: -71.328 Base-Backbone interact. energy: -0.484 local terms energy: -85.523107 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -19.935 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: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -105.502602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.502602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.502602 (E_RNA) where: Base-Base interactions energy: -38.276 where: short stacking energy: -37.184 Base-Backbone interact. energy: -0.323 local terms energy: -66.903021 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: 0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -108.468447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.468447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.468447 (E_RNA) where: Base-Base interactions energy: -34.817 where: short stacking energy: -28.836 Base-Backbone interact. energy: -0.468 local terms energy: -73.183671 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -7.927 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: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -396.573593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.573593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.573593 (E_RNA) where: Base-Base interactions energy: -263.443 where: short stacking energy: -116.358 Base-Backbone interact. energy: -0.394 local terms energy: -132.736604 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -38.313 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: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -392.618978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.618978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.618978 (E_RNA) where: Base-Base interactions energy: -262.984 where: short stacking energy: -118.582 Base-Backbone interact. energy: -0.480 local terms energy: -129.154837 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -35.550 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -354.018299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.018299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.018299 (E_RNA) where: Base-Base interactions energy: -246.395 where: short stacking energy: -100.004 Base-Backbone interact. energy: -0.837 local terms energy: -106.786819 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -369.690216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.690216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.690216 (E_RNA) where: Base-Base interactions energy: -247.130 where: short stacking energy: -114.080 Base-Backbone interact. energy: -0.116 local terms energy: -122.444286 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -357.296291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.296291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.296291 (E_RNA) where: Base-Base interactions energy: -240.533 where: short stacking energy: -103.182 Base-Backbone interact. energy: -0.062 local terms energy: -116.700872 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -15.688 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -314.194546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.194546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.194546 (E_RNA) where: Base-Base interactions energy: -205.197 where: short stacking energy: -78.520 Base-Backbone interact. energy: -0.444 local terms energy: -108.554247 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -305.031352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.031352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.031352 (E_RNA) where: Base-Base interactions energy: -214.344 where: short stacking energy: -86.693 Base-Backbone interact. energy: -0.100 local terms energy: -90.587975 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -234.640022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.640022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.640022 (E_RNA) where: Base-Base interactions energy: -145.991 where: short stacking energy: -69.221 Base-Backbone interact. energy: 0.889 local terms energy: -89.538351 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -112.543956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.543956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.543956 (E_RNA) where: Base-Base interactions energy: -40.625 where: short stacking energy: -39.645 Base-Backbone interact. energy: -0.235 local terms energy: -71.684222 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: 0.406 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: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -97.955944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.955944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.955944 (E_RNA) where: Base-Base interactions energy: -30.691 where: short stacking energy: -25.386 Base-Backbone interact. energy: -0.454 local terms energy: -66.811165 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -396.633079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.633079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.633079 (E_RNA) where: Base-Base interactions energy: -266.633 where: short stacking energy: -127.236 Base-Backbone interact. energy: -1.176 local terms energy: -128.823632 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -362.676866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.676866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.676866 (E_RNA) where: Base-Base interactions energy: -249.913 where: short stacking energy: -99.884 Base-Backbone interact. energy: -0.492 local terms energy: -112.271168 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -376.540030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.540030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.540030 (E_RNA) where: Base-Base interactions energy: -261.024 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.631 local terms energy: -114.885582 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -30.137 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: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -367.805538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.805538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.805538 (E_RNA) where: Base-Base interactions energy: -260.642 where: short stacking energy: -111.024 Base-Backbone interact. energy: -0.741 local terms energy: -106.422805 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -13.590 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: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -374.788712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.788712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.788712 (E_RNA) where: Base-Base interactions energy: -251.009 where: short stacking energy: -114.579 Base-Backbone interact. energy: -0.123 local terms energy: -123.656764 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -13.359 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: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -319.794470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.794470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.794470 (E_RNA) where: Base-Base interactions energy: -212.211 where: short stacking energy: -84.295 Base-Backbone interact. energy: -0.448 local terms energy: -107.135533 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -22.135 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: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -298.393948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.393948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.393948 (E_RNA) where: Base-Base interactions energy: -198.520 where: short stacking energy: -94.792 Base-Backbone interact. energy: -0.090 local terms energy: -99.783706 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -243.083611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.083611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.083611 (E_RNA) where: Base-Base interactions energy: -145.672 where: short stacking energy: -59.402 Base-Backbone interact. energy: -0.562 local terms energy: -96.850189 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -13.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -120.727957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.727957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.727957 (E_RNA) where: Base-Base interactions energy: -50.372 where: short stacking energy: -40.152 Base-Backbone interact. energy: -0.513 local terms energy: -69.842837 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -102.734710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.734710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.734710 (E_RNA) where: Base-Base interactions energy: -40.371 where: short stacking energy: -32.885 Base-Backbone interact. energy: 0.115 local terms energy: -62.479353 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -375.404910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.404910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.404910 (E_RNA) where: Base-Base interactions energy: -257.178 where: short stacking energy: -101.301 Base-Backbone interact. energy: -0.251 local terms energy: -117.975181 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -375.355026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.355026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.355026 (E_RNA) where: Base-Base interactions energy: -255.726 where: short stacking energy: -115.793 Base-Backbone interact. energy: -0.496 local terms energy: -119.132970 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -370.774398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.774398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.774398 (E_RNA) where: Base-Base interactions energy: -251.689 where: short stacking energy: -111.894 Base-Backbone interact. energy: -0.064 local terms energy: -119.020550 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -375.300451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.300451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.300451 (E_RNA) where: Base-Base interactions energy: -259.683 where: short stacking energy: -117.776 Base-Backbone interact. energy: -0.577 local terms energy: -115.040340 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -360.175528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.175528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.175528 (E_RNA) where: Base-Base interactions energy: -244.867 where: short stacking energy: -113.037 Base-Backbone interact. energy: -1.432 local terms energy: -113.876087 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -316.096614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.096614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.096614 (E_RNA) where: Base-Base interactions energy: -212.565 where: short stacking energy: -82.872 Base-Backbone interact. energy: 0.119 local terms energy: -103.649964 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -23.346 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: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -316.455691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.455691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.455691 (E_RNA) where: Base-Base interactions energy: -222.741 where: short stacking energy: -95.344 Base-Backbone interact. energy: -0.701 local terms energy: -93.013787 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -226.983574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.983574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.983574 (E_RNA) where: Base-Base interactions energy: -151.891 where: short stacking energy: -71.154 Base-Backbone interact. energy: -0.832 local terms energy: -74.260555 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -12.954 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: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -120.305390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.305390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.305390 (E_RNA) where: Base-Base interactions energy: -45.139 where: short stacking energy: -31.495 Base-Backbone interact. energy: -1.487 local terms energy: -73.679314 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -113.382336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.382336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.382336 (E_RNA) where: Base-Base interactions energy: -43.530 where: short stacking energy: -42.159 Base-Backbone interact. energy: -0.070 local terms energy: -69.781939 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -370.331741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.331741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.331741 (E_RNA) where: Base-Base interactions energy: -247.485 where: short stacking energy: -106.294 Base-Backbone interact. energy: -0.034 local terms energy: -122.813501 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -33.246 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: 297 Temperature: 0.950000 Total energy: -388.707773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.707773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.707773 (E_RNA) where: Base-Base interactions energy: -261.032 where: short stacking energy: -115.907 Base-Backbone interact. energy: -0.769 local terms energy: -126.906767 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -37.289 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: 297 Temperature: 1.000000 Total energy: -377.170460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.170460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.170460 (E_RNA) where: Base-Base interactions energy: -246.620 where: short stacking energy: -105.027 Base-Backbone interact. energy: 0.310 local terms energy: -130.860224 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.157 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: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -369.283232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.283232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.283232 (E_RNA) where: Base-Base interactions energy: -252.578 where: short stacking energy: -116.461 Base-Backbone interact. energy: -0.049 local terms energy: -116.655890 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -33.417 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: 297 Temperature: 1.100000 Total energy: -361.307091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.307091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.307091 (E_RNA) where: Base-Base interactions energy: -248.062 where: short stacking energy: -109.846 Base-Backbone interact. energy: -0.010 local terms energy: -113.235442 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -32.486 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -311.740936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.740936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.740936 (E_RNA) where: Base-Base interactions energy: -207.798 where: short stacking energy: -87.543 Base-Backbone interact. energy: -0.375 local terms energy: -103.567396 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -23.948 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: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -317.662617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.662617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.662617 (E_RNA) where: Base-Base interactions energy: -213.342 where: short stacking energy: -79.171 Base-Backbone interact. energy: -0.163 local terms energy: -104.158054 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -27.581 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: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -222.223867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.223867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.223867 (E_RNA) where: Base-Base interactions energy: -145.110 where: short stacking energy: -65.228 Base-Backbone interact. energy: 1.051 local terms energy: -78.165090 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -12.855 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: 297 Temperature: 1.300000 Total energy: -150.195448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.195448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.195448 (E_RNA) where: Base-Base interactions energy: -73.819 where: short stacking energy: -43.811 Base-Backbone interact. energy: -0.273 local terms energy: -76.103261 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -110.298266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.298266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.298266 (E_RNA) where: Base-Base interactions energy: -41.002 where: short stacking energy: -38.574 Base-Backbone interact. energy: -0.488 local terms energy: -68.808621 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -388.425437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.425437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.425437 (E_RNA) where: Base-Base interactions energy: -257.458 where: short stacking energy: -111.622 Base-Backbone interact. energy: -0.329 local terms energy: -130.638871 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -36.598 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: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -360.511908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.511908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.511908 (E_RNA) where: Base-Base interactions energy: -242.759 where: short stacking energy: -101.657 Base-Backbone interact. energy: -0.112 local terms energy: -117.640311 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -30.839 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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -374.973278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.973278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.973278 (E_RNA) where: Base-Base interactions energy: -254.349 where: short stacking energy: -113.956 Base-Backbone interact. energy: -0.035 local terms energy: -120.589140 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -373.985298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.985298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.985298 (E_RNA) where: Base-Base interactions energy: -252.202 where: short stacking energy: -116.812 Base-Backbone interact. energy: -2.033 local terms energy: -119.750295 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -317.774226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.774226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.774226 (E_RNA) where: Base-Base interactions energy: -217.774 where: short stacking energy: -83.811 Base-Backbone interact. energy: -0.128 local terms energy: -99.871349 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -351.866495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.866495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.866495 (E_RNA) where: Base-Base interactions energy: -238.638 where: short stacking energy: -108.027 Base-Backbone interact. energy: -0.440 local terms energy: -112.788766 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -316.981620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.981620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.981620 (E_RNA) where: Base-Base interactions energy: -216.767 where: short stacking energy: -87.208 Base-Backbone interact. energy: -0.494 local terms energy: -99.720638 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -217.705081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.705081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.705081 (E_RNA) where: Base-Base interactions energy: -147.417 where: short stacking energy: -62.669 Base-Backbone interact. energy: 1.015 local terms energy: -71.303130 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -137.538171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.538171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.538171 (E_RNA) where: Base-Base interactions energy: -66.657 where: short stacking energy: -28.196 Base-Backbone interact. energy: -0.223 local terms energy: -70.658206 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: 0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -106.059793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.059793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.059793 (E_RNA) where: Base-Base interactions energy: -31.854 where: short stacking energy: -32.254 Base-Backbone interact. energy: -0.202 local terms energy: -74.003886 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -12.437 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: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -392.917974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.917974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.917974 (E_RNA) where: Base-Base interactions energy: -267.021 where: short stacking energy: -119.422 Base-Backbone interact. energy: -1.810 local terms energy: -124.086253 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -381.211052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.211052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.211052 (E_RNA) where: Base-Base interactions energy: -262.715 where: short stacking energy: -117.028 Base-Backbone interact. energy: 2.092 local terms energy: -120.587537 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -352.375543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.375543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.375543 (E_RNA) where: Base-Base interactions energy: -249.472 where: short stacking energy: -97.611 Base-Backbone interact. energy: -0.045 local terms energy: -102.858818 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -30.696 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: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -359.085058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.085058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.085058 (E_RNA) where: Base-Base interactions energy: -240.376 where: short stacking energy: -110.008 Base-Backbone interact. energy: -0.006 local terms energy: -118.703065 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -13.426 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: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -331.380777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.380777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.380777 (E_RNA) where: Base-Base interactions energy: -226.641 where: short stacking energy: -85.482 Base-Backbone interact. energy: -0.180 local terms energy: -104.559422 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -23.023 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -346.892553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.892553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.892553 (E_RNA) where: Base-Base interactions energy: -245.307 where: short stacking energy: -105.252 Base-Backbone interact. energy: -0.216 local terms energy: -101.370291 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -333.356818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.356818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.356818 (E_RNA) where: Base-Base interactions energy: -237.102 where: short stacking energy: -98.514 Base-Backbone interact. energy: -0.635 local terms energy: -95.620272 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -28.318 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: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -244.600481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.600481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.600481 (E_RNA) where: Base-Base interactions energy: -156.307 where: short stacking energy: -59.643 Base-Backbone interact. energy: -0.496 local terms energy: -87.797118 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -120.213500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.213500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.213500 (E_RNA) where: Base-Base interactions energy: -50.107 where: short stacking energy: -39.604 Base-Backbone interact. energy: -1.394 local terms energy: -68.712625 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -0.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -103.556216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.556216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.556216 (E_RNA) where: Base-Base interactions energy: -30.380 where: short stacking energy: -29.948 Base-Backbone interact. energy: -0.104 local terms energy: -73.071957 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: 2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -392.156412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.156412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.156412 (E_RNA) where: Base-Base interactions energy: -265.541 where: short stacking energy: -116.165 Base-Backbone interact. energy: -1.499 local terms energy: -125.115918 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -33.761 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: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -378.608961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.608961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.608961 (E_RNA) where: Base-Base interactions energy: -252.172 where: short stacking energy: -112.712 Base-Backbone interact. energy: -0.127 local terms energy: -126.310309 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -378.333297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.333297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.333297 (E_RNA) where: Base-Base interactions energy: -249.982 where: short stacking energy: -114.886 Base-Backbone interact. energy: -0.162 local terms energy: -128.189789 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -20.011 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: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -343.515972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.515972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.515972 (E_RNA) where: Base-Base interactions energy: -241.219 where: short stacking energy: -103.323 Base-Backbone interact. energy: -0.250 local terms energy: -102.047464 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -371.588002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.588002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.588002 (E_RNA) where: Base-Base interactions energy: -251.284 where: short stacking energy: -108.007 Base-Backbone interact. energy: -0.640 local terms energy: -119.663889 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -35.251 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: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -302.483835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.483835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.483835 (E_RNA) where: Base-Base interactions energy: -210.697 where: short stacking energy: -85.408 Base-Backbone interact. energy: -0.381 local terms energy: -91.405473 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -322.399634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.399634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.399634 (E_RNA) where: Base-Base interactions energy: -218.107 where: short stacking energy: -93.842 Base-Backbone interact. energy: -0.031 local terms energy: -104.261281 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -258.885770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.885770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.885770 (E_RNA) where: Base-Base interactions energy: -176.728 where: short stacking energy: -82.647 Base-Backbone interact. energy: 0.597 local terms energy: -82.754433 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -5.923 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: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -109.157947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.157947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.157947 (E_RNA) where: Base-Base interactions energy: -36.245 where: short stacking energy: -36.223 Base-Backbone interact. energy: -0.262 local terms energy: -72.650425 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -1.903 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: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -104.826479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.826479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.826479 (E_RNA) where: Base-Base interactions energy: -50.297 where: short stacking energy: -39.240 Base-Backbone interact. energy: 2.354 local terms energy: -56.882788 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: 3.674 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: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -390.872951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.872951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.872951 (E_RNA) where: Base-Base interactions energy: -263.844 where: short stacking energy: -118.901 Base-Backbone interact. energy: -0.002 local terms energy: -127.027093 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -385.559249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.559249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.559249 (E_RNA) where: Base-Base interactions energy: -258.314 where: short stacking energy: -116.016 Base-Backbone interact. energy: -0.292 local terms energy: -126.952782 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -377.697100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.697100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.697100 (E_RNA) where: Base-Base interactions energy: -262.475 where: short stacking energy: -113.068 Base-Backbone interact. energy: -0.005 local terms energy: -115.217448 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -13.874 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -362.697570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.697570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.697570 (E_RNA) where: Base-Base interactions energy: -257.607 where: short stacking energy: -107.906 Base-Backbone interact. energy: -0.016 local terms energy: -105.074531 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -327.466190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.466190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.466190 (E_RNA) where: Base-Base interactions energy: -214.076 where: short stacking energy: -84.720 Base-Backbone interact. energy: -0.702 local terms energy: -112.688140 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -19.426 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: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -321.653947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.653947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.653947 (E_RNA) where: Base-Base interactions energy: -221.071 where: short stacking energy: -82.394 Base-Backbone interact. energy: -0.361 local terms energy: -100.221668 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -300.414276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.414276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.414276 (E_RNA) where: Base-Base interactions energy: -195.061 where: short stacking energy: -84.756 Base-Backbone interact. energy: -0.477 local terms energy: -104.876528 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -286.425828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.425828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.425828 (E_RNA) where: Base-Base interactions energy: -189.529 where: short stacking energy: -82.728 Base-Backbone interact. energy: -0.327 local terms energy: -96.570092 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -110.683934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.683934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.683934 (E_RNA) where: Base-Base interactions energy: -38.416 where: short stacking energy: -38.416 Base-Backbone interact. energy: -0.010 local terms energy: -72.257960 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -109.604669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.604669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.604669 (E_RNA) where: Base-Base interactions energy: -32.687 where: short stacking energy: -32.520 Base-Backbone interact. energy: -0.765 local terms energy: -76.152815 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: 1.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -388.771434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.771434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.771434 (E_RNA) where: Base-Base interactions energy: -266.304 where: short stacking energy: -118.037 Base-Backbone interact. energy: -0.670 local terms energy: -121.797370 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -393.225823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.225823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.225823 (E_RNA) where: Base-Base interactions energy: -268.759 where: short stacking energy: -123.320 Base-Backbone interact. energy: -0.156 local terms energy: -124.311005 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -370.746954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.746954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.746954 (E_RNA) where: Base-Base interactions energy: -255.355 where: short stacking energy: -100.761 Base-Backbone interact. energy: -0.125 local terms energy: -115.267034 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -32.903 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: 302 Temperature: 1.050000 Total energy: -370.195986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.195986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.195986 (E_RNA) where: Base-Base interactions energy: -262.877 where: short stacking energy: -109.036 Base-Backbone interact. energy: -0.419 local terms energy: -106.900340 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -318.959558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.959558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.959558 (E_RNA) where: Base-Base interactions energy: -213.012 where: short stacking energy: -83.811 Base-Backbone interact. energy: -0.196 local terms energy: -105.751972 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -284.955957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.955957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.955957 (E_RNA) where: Base-Base interactions energy: -196.986 where: short stacking energy: -75.112 Base-Backbone interact. energy: -0.432 local terms energy: -87.538276 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -303.721709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.721709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.721709 (E_RNA) where: Base-Base interactions energy: -201.506 where: short stacking energy: -87.684 Base-Backbone interact. energy: -0.177 local terms energy: -102.038384 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -26.044 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: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -283.396858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.396858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.396858 (E_RNA) where: Base-Base interactions energy: -183.207 where: short stacking energy: -84.022 Base-Backbone interact. energy: -0.864 local terms energy: -99.325733 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -128.151632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.151632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.151632 (E_RNA) where: Base-Base interactions energy: -51.972 where: short stacking energy: -51.584 Base-Backbone interact. energy: -0.213 local terms energy: -75.966910 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -122.637986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.637986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.637986 (E_RNA) where: Base-Base interactions energy: -47.126 where: short stacking energy: -44.617 Base-Backbone interact. energy: -0.364 local terms energy: -75.147715 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -14.493 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: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -392.134704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.134704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.134704 (E_RNA) where: Base-Base interactions energy: -266.676 where: short stacking energy: -117.552 Base-Backbone interact. energy: -0.593 local terms energy: -124.865787 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -17.179 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: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -390.074157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.074157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.074157 (E_RNA) where: Base-Base interactions energy: -270.074 where: short stacking energy: -123.737 Base-Backbone interact. energy: -0.588 local terms energy: -119.412080 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -372.183876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.183876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.183876 (E_RNA) where: Base-Base interactions energy: -252.898 where: short stacking energy: -118.545 Base-Backbone interact. energy: -0.001 local terms energy: -119.284714 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -365.602101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.602101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.602101 (E_RNA) where: Base-Base interactions energy: -239.066 where: short stacking energy: -106.747 Base-Backbone interact. energy: -0.314 local terms energy: -126.222188 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -33.750 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: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -342.802466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.802466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.802466 (E_RNA) where: Base-Base interactions energy: -233.294 where: short stacking energy: -90.508 Base-Backbone interact. energy: -0.517 local terms energy: -108.991390 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -29.307 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: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -309.258258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.258258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.258258 (E_RNA) where: Base-Base interactions energy: -200.283 where: short stacking energy: -79.791 Base-Backbone interact. energy: -0.140 local terms energy: -108.834434 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -277.367634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.367634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.367634 (E_RNA) where: Base-Base interactions energy: -185.896 where: short stacking energy: -75.521 Base-Backbone interact. energy: -1.317 local terms energy: -90.155185 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -18.227 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: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -285.327418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.327418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.327418 (E_RNA) where: Base-Base interactions energy: -189.831 where: short stacking energy: -73.010 Base-Backbone interact. energy: -0.526 local terms energy: -94.971102 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -17.849 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: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -112.776719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.776719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.776719 (E_RNA) where: Base-Base interactions energy: -34.854 where: short stacking energy: -33.834 Base-Backbone interact. energy: 0.456 local terms energy: -78.378579 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -119.495856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.495856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.495856 (E_RNA) where: Base-Base interactions energy: -48.921 where: short stacking energy: -45.952 Base-Backbone interact. energy: -0.149 local terms energy: -70.425996 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -397.753719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.753719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.753719 (E_RNA) where: Base-Base interactions energy: -264.772 where: short stacking energy: -121.800 Base-Backbone interact. energy: -1.298 local terms energy: -131.683504 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -387.383661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.383661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.383661 (E_RNA) where: Base-Base interactions energy: -264.733 where: short stacking energy: -124.564 Base-Backbone interact. energy: -0.323 local terms energy: -122.327685 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -386.920302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.920302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.920302 (E_RNA) where: Base-Base interactions energy: -271.834 where: short stacking energy: -120.971 Base-Backbone interact. energy: -0.637 local terms energy: -114.449126 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -377.385270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.385270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.385270 (E_RNA) where: Base-Base interactions energy: -258.789 where: short stacking energy: -123.351 Base-Backbone interact. energy: -0.305 local terms energy: -118.290987 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -338.493136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.493136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.493136 (E_RNA) where: Base-Base interactions energy: -229.767 where: short stacking energy: -96.056 Base-Backbone interact. energy: -0.392 local terms energy: -108.334340 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -310.202129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.202129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.202129 (E_RNA) where: Base-Base interactions energy: -208.356 where: short stacking energy: -88.003 Base-Backbone interact. energy: -0.665 local terms energy: -101.181528 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -289.069543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.069543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.069543 (E_RNA) where: Base-Base interactions energy: -193.400 where: short stacking energy: -78.252 Base-Backbone interact. energy: -0.499 local terms energy: -95.169759 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -269.383957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.383957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.383957 (E_RNA) where: Base-Base interactions energy: -178.463 where: short stacking energy: -67.045 Base-Backbone interact. energy: -0.369 local terms energy: -90.551763 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -115.077168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.077168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.077168 (E_RNA) where: Base-Base interactions energy: -53.695 where: short stacking energy: -37.329 Base-Backbone interact. energy: 0.140 local terms energy: -61.521585 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: 0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -107.411475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.411475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.411475 (E_RNA) where: Base-Base interactions energy: -51.011 where: short stacking energy: -36.607 Base-Backbone interact. energy: 1.066 local terms energy: -57.466323 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -8.922 flat angles P-C4'-P energy: -6.147 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: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -401.861359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.861359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.861359 (E_RNA) where: Base-Base interactions energy: -280.016 where: short stacking energy: -126.610 Base-Backbone interact. energy: -0.001 local terms energy: -121.844110 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -392.593120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.593120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.593120 (E_RNA) where: Base-Base interactions energy: -271.325 where: short stacking energy: -125.345 Base-Backbone interact. energy: -0.115 local terms energy: -121.152738 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -374.774608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.774608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.774608 (E_RNA) where: Base-Base interactions energy: -253.183 where: short stacking energy: -110.917 Base-Backbone interact. energy: -0.466 local terms energy: -121.125829 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -33.726 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: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -329.766615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.766615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.766615 (E_RNA) where: Base-Base interactions energy: -225.372 where: short stacking energy: -104.542 Base-Backbone interact. energy: 1.467 local terms energy: -105.861471 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -16.720 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: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -354.393010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.393010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.393010 (E_RNA) where: Base-Base interactions energy: -240.581 where: short stacking energy: -105.439 Base-Backbone interact. energy: -0.224 local terms energy: -113.587661 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -314.109473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.109473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.109473 (E_RNA) where: Base-Base interactions energy: -212.370 where: short stacking energy: -83.068 Base-Backbone interact. energy: 0.663 local terms energy: -102.402967 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -282.364621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.364621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.364621 (E_RNA) where: Base-Base interactions energy: -193.518 where: short stacking energy: -83.953 Base-Backbone interact. energy: -0.303 local terms energy: -88.542834 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -226.307383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.307383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.307383 (E_RNA) where: Base-Base interactions energy: -146.029 where: short stacking energy: -62.451 Base-Backbone interact. energy: -1.160 local terms energy: -79.118407 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -105.579697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.579697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.579697 (E_RNA) where: Base-Base interactions energy: -34.431 where: short stacking energy: -22.185 Base-Backbone interact. energy: 0.884 local terms energy: -72.032979 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -108.566570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.566570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.566570 (E_RNA) where: Base-Base interactions energy: -39.396 where: short stacking energy: -38.994 Base-Backbone interact. energy: -0.190 local terms energy: -68.981384 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: 1.389 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: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -396.230579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.230579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.230579 (E_RNA) where: Base-Base interactions energy: -266.485 where: short stacking energy: -113.208 Base-Backbone interact. energy: -0.004 local terms energy: -129.741493 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -385.860061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.860061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.860061 (E_RNA) where: Base-Base interactions energy: -266.963 where: short stacking energy: -114.915 Base-Backbone interact. energy: -0.019 local terms energy: -118.878711 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -380.231408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.231408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.231408 (E_RNA) where: Base-Base interactions energy: -260.397 where: short stacking energy: -114.581 Base-Backbone interact. energy: -1.310 local terms energy: -118.524147 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -33.778 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: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -346.921591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.921591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.921591 (E_RNA) where: Base-Base interactions energy: -247.142 where: short stacking energy: -104.996 Base-Backbone interact. energy: -0.097 local terms energy: -99.682398 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -332.760842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.760842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.760842 (E_RNA) where: Base-Base interactions energy: -231.953 where: short stacking energy: -98.287 Base-Backbone interact. energy: -0.973 local terms energy: -99.834730 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -285.925241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.925241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.925241 (E_RNA) where: Base-Base interactions energy: -190.076 where: short stacking energy: -69.237 Base-Backbone interact. energy: -1.110 local terms energy: -94.739229 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -18.788 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: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -291.007139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.007139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.007139 (E_RNA) where: Base-Base interactions energy: -194.045 where: short stacking energy: -82.764 Base-Backbone interact. energy: -0.569 local terms energy: -96.393512 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -23.123 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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -244.038651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.038651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.038651 (E_RNA) where: Base-Base interactions energy: -156.099 where: short stacking energy: -72.820 Base-Backbone interact. energy: -0.659 local terms energy: -87.280683 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -107.849265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.849265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.849265 (E_RNA) where: Base-Base interactions energy: -37.417 where: short stacking energy: -33.334 Base-Backbone interact. energy: -0.238 local terms energy: -70.193753 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: 0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -118.222485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.222485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.222485 (E_RNA) where: Base-Base interactions energy: -52.812 where: short stacking energy: -38.286 Base-Backbone interact. energy: -0.410 local terms energy: -65.000778 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -387.302645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.302645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.302645 (E_RNA) where: Base-Base interactions energy: -264.455 where: short stacking energy: -118.612 Base-Backbone interact. energy: -0.788 local terms energy: -122.059914 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -383.353524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.353524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.353524 (E_RNA) where: Base-Base interactions energy: -262.045 where: short stacking energy: -114.996 Base-Backbone interact. energy: -0.333 local terms energy: -120.975406 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -13.151 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: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -371.692111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.692111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.692111 (E_RNA) where: Base-Base interactions energy: -256.904 where: short stacking energy: -110.081 Base-Backbone interact. energy: -0.261 local terms energy: -114.527270 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -19.984 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: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -365.939799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.939799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.939799 (E_RNA) where: Base-Base interactions energy: -244.954 where: short stacking energy: -108.758 Base-Backbone interact. energy: -0.092 local terms energy: -120.893758 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -20.157 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: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -346.414143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.414143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.414143 (E_RNA) where: Base-Base interactions energy: -243.820 where: short stacking energy: -92.463 Base-Backbone interact. energy: -1.058 local terms energy: -101.535453 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -326.555791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.555791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.555791 (E_RNA) where: Base-Base interactions energy: -222.629 where: short stacking energy: -90.126 Base-Backbone interact. energy: 1.441 local terms energy: -105.367874 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -25.809 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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -277.638018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.638018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.638018 (E_RNA) where: Base-Base interactions energy: -188.551 where: short stacking energy: -83.536 Base-Backbone interact. energy: -1.740 local terms energy: -87.346646 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -3.346 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -258.321178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.321178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.321178 (E_RNA) where: Base-Base interactions energy: -178.924 where: short stacking energy: -80.611 Base-Backbone interact. energy: 1.136 local terms energy: -80.533837 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -127.313330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.313330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.313330 (E_RNA) where: Base-Base interactions energy: -58.832 where: short stacking energy: -28.790 Base-Backbone interact. energy: -0.118 local terms energy: -68.364100 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: 1.581 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: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -122.263868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.263868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.263868 (E_RNA) where: Base-Base interactions energy: -51.845 where: short stacking energy: -38.129 Base-Backbone interact. energy: 0.974 local terms energy: -71.393102 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -3.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -386.839586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.839586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.839586 (E_RNA) where: Base-Base interactions energy: -267.514 where: short stacking energy: -124.816 Base-Backbone interact. energy: -0.253 local terms energy: -119.072884 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -393.116760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.116760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.116760 (E_RNA) where: Base-Base interactions energy: -264.130 where: short stacking energy: -124.780 Base-Backbone interact. energy: -0.074 local terms energy: -128.912743 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -376.646449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.646449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.646449 (E_RNA) where: Base-Base interactions energy: -254.824 where: short stacking energy: -113.920 Base-Backbone interact. energy: -0.090 local terms energy: -121.732260 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -361.935618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.935618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.935618 (E_RNA) where: Base-Base interactions energy: -251.782 where: short stacking energy: -110.431 Base-Backbone interact. energy: -0.616 local terms energy: -109.536871 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -34.814 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: 308 Temperature: 1.100000 Total energy: -348.594845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.594845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.594845 (E_RNA) where: Base-Base interactions energy: -236.201 where: short stacking energy: -98.857 Base-Backbone interact. energy: -0.098 local terms energy: -112.295520 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -323.061708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.061708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.061708 (E_RNA) where: Base-Base interactions energy: -222.660 where: short stacking energy: -90.745 Base-Backbone interact. energy: -0.012 local terms energy: -100.389458 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -13.920 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: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -240.727859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.727859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.727859 (E_RNA) where: Base-Base interactions energy: -168.168 where: short stacking energy: -73.270 Base-Backbone interact. energy: -0.512 local terms energy: -72.048040 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -7.493 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -17.450 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: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -212.799836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.799836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.799836 (E_RNA) where: Base-Base interactions energy: -124.748 where: short stacking energy: -57.964 Base-Backbone interact. energy: -0.547 local terms energy: -87.504929 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -116.198656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.198656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.198656 (E_RNA) where: Base-Base interactions energy: -48.568 where: short stacking energy: -46.167 Base-Backbone interact. energy: 0.243 local terms energy: -67.873742 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -106.310306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.310306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.310306 (E_RNA) where: Base-Base interactions energy: -45.605 where: short stacking energy: -40.466 Base-Backbone interact. energy: -0.278 local terms energy: -60.427321 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -4.028 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -393.448039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.448039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.448039 (E_RNA) where: Base-Base interactions energy: -263.560 where: short stacking energy: -118.618 Base-Backbone interact. energy: -0.007 local terms energy: -129.881792 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -19.565 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: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -391.597653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.597653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.597653 (E_RNA) where: Base-Base interactions energy: -264.192 where: short stacking energy: -124.276 Base-Backbone interact. energy: -0.185 local terms energy: -127.220727 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -376.013459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.013459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.013459 (E_RNA) where: Base-Base interactions energy: -262.341 where: short stacking energy: -113.572 Base-Backbone interact. energy: -0.011 local terms energy: -113.661352 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -33.572 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: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -345.477217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.477217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.477217 (E_RNA) where: Base-Base interactions energy: -231.258 where: short stacking energy: -95.629 Base-Backbone interact. energy: -0.095 local terms energy: -114.123626 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -29.456 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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -370.795802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.795802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.795802 (E_RNA) where: Base-Base interactions energy: -261.305 where: short stacking energy: -110.214 Base-Backbone interact. energy: -0.586 local terms energy: -108.904122 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -14.481 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: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -324.871409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.871409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.871409 (E_RNA) where: Base-Base interactions energy: -228.088 where: short stacking energy: -98.562 Base-Backbone interact. energy: -0.113 local terms energy: -96.670114 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -28.943 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: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -231.744725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.744725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.744725 (E_RNA) where: Base-Base interactions energy: -136.759 where: short stacking energy: -67.385 Base-Backbone interact. energy: -1.287 local terms energy: -93.698651 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -237.763287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.763287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.763287 (E_RNA) where: Base-Base interactions energy: -155.784 where: short stacking energy: -61.973 Base-Backbone interact. energy: -1.452 local terms energy: -80.527239 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -133.553774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.553774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.553774 (E_RNA) where: Base-Base interactions energy: -59.366 where: short stacking energy: -38.827 Base-Backbone interact. energy: 0.035 local terms energy: -74.223392 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -117.088627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.088627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.088627 (E_RNA) where: Base-Base interactions energy: -42.340 where: short stacking energy: -27.100 Base-Backbone interact. energy: -1.432 local terms energy: -73.316622 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: 0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -390.029800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.029800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.029800 (E_RNA) where: Base-Base interactions energy: -259.047 where: short stacking energy: -120.745 Base-Backbone interact. energy: -0.093 local terms energy: -130.890590 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -386.305079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.305079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.305079 (E_RNA) where: Base-Base interactions energy: -263.156 where: short stacking energy: -117.054 Base-Backbone interact. energy: -0.003 local terms energy: -123.145770 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -388.405640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.405640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.405640 (E_RNA) where: Base-Base interactions energy: -259.011 where: short stacking energy: -116.753 Base-Backbone interact. energy: -1.142 local terms energy: -128.252789 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -340.208081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.208081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.208081 (E_RNA) where: Base-Base interactions energy: -226.220 where: short stacking energy: -101.699 Base-Backbone interact. energy: -0.026 local terms energy: -113.962501 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -28.905 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: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -365.702381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.702381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.702381 (E_RNA) where: Base-Base interactions energy: -250.474 where: short stacking energy: -116.740 Base-Backbone interact. energy: -0.062 local terms energy: -115.165987 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -306.524765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.524765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.524765 (E_RNA) where: Base-Base interactions energy: -204.895 where: short stacking energy: -85.785 Base-Backbone interact. energy: -0.137 local terms energy: -101.492428 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -15.306 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: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -281.774854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.774854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.774854 (E_RNA) where: Base-Base interactions energy: -175.677 where: short stacking energy: -75.216 Base-Backbone interact. energy: -0.968 local terms energy: -105.130336 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -231.154819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.154819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.154819 (E_RNA) where: Base-Base interactions energy: -143.258 where: short stacking energy: -67.274 Base-Backbone interact. energy: -0.038 local terms energy: -87.858709 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -11.842 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: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -109.037974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.037974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.037974 (E_RNA) where: Base-Base interactions energy: -31.296 where: short stacking energy: -25.724 Base-Backbone interact. energy: -1.177 local terms energy: -76.565068 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -101.980950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.980950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.980950 (E_RNA) where: Base-Base interactions energy: -39.559 where: short stacking energy: -35.383 Base-Backbone interact. energy: -0.491 local terms energy: -61.931143 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -393.461638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.461638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.461638 (E_RNA) where: Base-Base interactions energy: -271.705 where: short stacking energy: -125.723 Base-Backbone interact. energy: -0.333 local terms energy: -121.422941 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -38.033 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: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -387.457262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.457262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.457262 (E_RNA) where: Base-Base interactions energy: -265.300 where: short stacking energy: -123.102 Base-Backbone interact. energy: 0.510 local terms energy: -122.666560 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -34.234 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: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -369.193371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.193371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.193371 (E_RNA) where: Base-Base interactions energy: -254.755 where: short stacking energy: -107.438 Base-Backbone interact. energy: -0.002 local terms energy: -114.437165 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -18.033 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: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -338.624750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.624750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.624750 (E_RNA) where: Base-Base interactions energy: -231.421 where: short stacking energy: -91.351 Base-Backbone interact. energy: -0.049 local terms energy: -107.155049 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -29.659 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: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -359.141339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.141339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.141339 (E_RNA) where: Base-Base interactions energy: -242.153 where: short stacking energy: -101.970 Base-Backbone interact. energy: -0.069 local terms energy: -116.918713 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -340.856799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.856799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.856799 (E_RNA) where: Base-Base interactions energy: -233.583 where: short stacking energy: -89.946 Base-Backbone interact. energy: -0.447 local terms energy: -106.826206 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -278.934086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.934086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.934086 (E_RNA) where: Base-Base interactions energy: -179.050 where: short stacking energy: -82.912 Base-Backbone interact. energy: -0.433 local terms energy: -99.450556 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -21.772 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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -231.866548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.866548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.866548 (E_RNA) where: Base-Base interactions energy: -142.610 where: short stacking energy: -72.461 Base-Backbone interact. energy: -1.794 local terms energy: -87.462764 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -19.156 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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -113.294759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.294759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.294759 (E_RNA) where: Base-Base interactions energy: -53.207 where: short stacking energy: -34.140 Base-Backbone interact. energy: 0.264 local terms energy: -60.352333 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: 2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -122.663961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.663961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.663961 (E_RNA) where: Base-Base interactions energy: -48.708 where: short stacking energy: -48.358 Base-Backbone interact. energy: -0.321 local terms energy: -73.634705 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -387.469653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.469653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.469653 (E_RNA) where: Base-Base interactions energy: -265.977 where: short stacking energy: -119.276 Base-Backbone interact. energy: -0.822 local terms energy: -120.670503 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -373.635620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.635620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.635620 (E_RNA) where: Base-Base interactions energy: -251.293 where: short stacking energy: -112.466 Base-Backbone interact. energy: -0.091 local terms energy: -122.250757 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -18.599 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: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -370.764675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.764675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.764675 (E_RNA) where: Base-Base interactions energy: -251.454 where: short stacking energy: -117.347 Base-Backbone interact. energy: -0.266 local terms energy: -119.044320 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -350.726812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.726812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.726812 (E_RNA) where: Base-Base interactions energy: -231.883 where: short stacking energy: -99.893 Base-Backbone interact. energy: -0.592 local terms energy: -118.251403 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -360.023511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.023511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.023511 (E_RNA) where: Base-Base interactions energy: -244.957 where: short stacking energy: -112.455 Base-Backbone interact. energy: -0.418 local terms energy: -114.648748 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -336.736271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.736271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.736271 (E_RNA) where: Base-Base interactions energy: -231.441 where: short stacking energy: -96.665 Base-Backbone interact. energy: -0.035 local terms energy: -105.260576 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -30.754 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: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -303.241360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.241360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.241360 (E_RNA) where: Base-Base interactions energy: -194.480 where: short stacking energy: -87.382 Base-Backbone interact. energy: -0.003 local terms energy: -108.758968 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -283.045344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.045344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.045344 (E_RNA) where: Base-Base interactions energy: -184.707 where: short stacking energy: -73.469 Base-Backbone interact. energy: -0.070 local terms energy: -98.267517 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -116.812842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.812842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.812842 (E_RNA) where: Base-Base interactions energy: -46.319 where: short stacking energy: -39.249 Base-Backbone interact. energy: -0.788 local terms energy: -69.705668 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -10.346 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: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -113.517627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.517627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.517627 (E_RNA) where: Base-Base interactions energy: -34.745 where: short stacking energy: -34.193 Base-Backbone interact. energy: -0.177 local terms energy: -78.596083 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -390.329457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.329457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.329457 (E_RNA) where: Base-Base interactions energy: -271.233 where: short stacking energy: -125.398 Base-Backbone interact. energy: -1.206 local terms energy: -117.890752 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -382.119126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.119126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.119126 (E_RNA) where: Base-Base interactions energy: -259.507 where: short stacking energy: -120.921 Base-Backbone interact. energy: -0.462 local terms energy: -122.150033 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -372.429926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.429926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.429926 (E_RNA) where: Base-Base interactions energy: -261.728 where: short stacking energy: -116.255 Base-Backbone interact. energy: 0.970 local terms energy: -111.672169 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -13.963 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: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -364.168104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.168104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.168104 (E_RNA) where: Base-Base interactions energy: -240.018 where: short stacking energy: -110.758 Base-Backbone interact. energy: -2.900 local terms energy: -121.250123 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -35.647 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: 313 Temperature: 1.100000 Total energy: -338.702202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.702202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.702202 (E_RNA) where: Base-Base interactions energy: -232.007 where: short stacking energy: -91.749 Base-Backbone interact. energy: -0.151 local terms energy: -106.543612 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -28.812 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: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -315.222521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.222521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.222521 (E_RNA) where: Base-Base interactions energy: -202.991 where: short stacking energy: -88.075 Base-Backbone interact. energy: 2.117 local terms energy: -114.348975 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -309.727428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.727428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.727428 (E_RNA) where: Base-Base interactions energy: -217.166 where: short stacking energy: -78.912 Base-Backbone interact. energy: -0.079 local terms energy: -92.482539 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -289.469830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.469830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.469830 (E_RNA) where: Base-Base interactions energy: -191.224 where: short stacking energy: -79.931 Base-Backbone interact. energy: 0.022 local terms energy: -98.267613 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -118.183633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.183633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.183633 (E_RNA) where: Base-Base interactions energy: -50.321 where: short stacking energy: -38.944 Base-Backbone interact. energy: 0.015 local terms energy: -67.877409 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -110.796895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.796895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.796895 (E_RNA) where: Base-Base interactions energy: -38.195 where: short stacking energy: -31.064 Base-Backbone interact. energy: -0.013 local terms energy: -72.588675 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -390.104487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.104487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.104487 (E_RNA) where: Base-Base interactions energy: -260.226 where: short stacking energy: -121.224 Base-Backbone interact. energy: -0.023 local terms energy: -129.855712 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -21.583 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: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -376.415166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.415166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.415166 (E_RNA) where: Base-Base interactions energy: -258.753 where: short stacking energy: -114.625 Base-Backbone interact. energy: -0.142 local terms energy: -117.519961 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -32.209 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: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -372.299727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.299727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.299727 (E_RNA) where: Base-Base interactions energy: -252.562 where: short stacking energy: -114.657 Base-Backbone interact. energy: -0.006 local terms energy: -119.732112 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -33.982 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: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -367.809175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.809175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.809175 (E_RNA) where: Base-Base interactions energy: -250.006 where: short stacking energy: -110.279 Base-Backbone interact. energy: -0.044 local terms energy: -117.758865 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -31.743 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: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -303.618534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.618534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.618534 (E_RNA) where: Base-Base interactions energy: -199.936 where: short stacking energy: -87.892 Base-Backbone interact. energy: -0.135 local terms energy: -103.547326 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -316.714610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.714610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.714610 (E_RNA) where: Base-Base interactions energy: -219.525 where: short stacking energy: -87.981 Base-Backbone interact. energy: -0.097 local terms energy: -97.092529 where: bonds (distance) C4'-P energy: -9.095 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -292.435710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.435710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.435710 (E_RNA) where: Base-Base interactions energy: -185.750 where: short stacking energy: -79.418 Base-Backbone interact. energy: -0.516 local terms energy: -106.170158 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -26.355 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: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -318.551365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.551365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.551365 (E_RNA) where: Base-Base interactions energy: -226.381 where: short stacking energy: -90.160 Base-Backbone interact. energy: -0.279 local terms energy: -91.890761 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -117.455728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.455728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.455728 (E_RNA) where: Base-Base interactions energy: -43.224 where: short stacking energy: -33.265 Base-Backbone interact. energy: 0.278 local terms energy: -74.509571 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -108.525972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.525972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.525972 (E_RNA) where: Base-Base interactions energy: -35.510 where: short stacking energy: -29.402 Base-Backbone interact. energy: -0.362 local terms energy: -72.653778 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -397.739368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.739368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.739368 (E_RNA) where: Base-Base interactions energy: -270.111 where: short stacking energy: -124.681 Base-Backbone interact. energy: -1.238 local terms energy: -126.390503 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -36.050 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: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -385.381966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.381966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.381966 (E_RNA) where: Base-Base interactions energy: -266.035 where: short stacking energy: -119.490 Base-Backbone interact. energy: -0.000 local terms energy: -119.346723 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -373.552643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.552643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.552643 (E_RNA) where: Base-Base interactions energy: -255.456 where: short stacking energy: -116.356 Base-Backbone interact. energy: -0.876 local terms energy: -117.220926 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -365.263295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.263295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.263295 (E_RNA) where: Base-Base interactions energy: -250.181 where: short stacking energy: -107.794 Base-Backbone interact. energy: -0.140 local terms energy: -114.943136 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -33.038 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: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -307.043176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.043176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.043176 (E_RNA) where: Base-Base interactions energy: -199.427 where: short stacking energy: -83.820 Base-Backbone interact. energy: -0.131 local terms energy: -107.485367 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -24.550 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: 315 Temperature: 1.150000 Total energy: -319.598358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.598358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.598358 (E_RNA) where: Base-Base interactions energy: -211.939 where: short stacking energy: -82.709 Base-Backbone interact. energy: -0.830 local terms energy: -106.830238 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -27.004 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: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -310.592003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.592003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.592003 (E_RNA) where: Base-Base interactions energy: -200.865 where: short stacking energy: -81.176 Base-Backbone interact. energy: -2.022 local terms energy: -107.704805 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -305.193736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.193736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.193736 (E_RNA) where: Base-Base interactions energy: -204.296 where: short stacking energy: -83.330 Base-Backbone interact. energy: -0.421 local terms energy: -100.476645 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -20.399 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: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -123.146522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.146522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.146522 (E_RNA) where: Base-Base interactions energy: -52.318 where: short stacking energy: -38.278 Base-Backbone interact. energy: 1.086 local terms energy: -71.915129 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -3.372 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -100.965961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.965961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.965961 (E_RNA) where: Base-Base interactions energy: -37.346 where: short stacking energy: -36.391 Base-Backbone interact. energy: -0.196 local terms energy: -63.423265 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: 2.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -387.321390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.321390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.321390 (E_RNA) where: Base-Base interactions energy: -264.557 where: short stacking energy: -116.049 Base-Backbone interact. energy: -0.003 local terms energy: -122.761476 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -371.668631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.668631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.668631 (E_RNA) where: Base-Base interactions energy: -251.702 where: short stacking energy: -109.000 Base-Backbone interact. energy: -0.181 local terms energy: -119.785974 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -31.465 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: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -371.625757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.625757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.625757 (E_RNA) where: Base-Base interactions energy: -252.445 where: short stacking energy: -115.539 Base-Backbone interact. energy: -0.002 local terms energy: -119.179600 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -35.749 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: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -366.893531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.893531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.893531 (E_RNA) where: Base-Base interactions energy: -251.956 where: short stacking energy: -111.359 Base-Backbone interact. energy: -0.904 local terms energy: -114.033597 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -34.747 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: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -327.859695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.859695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.859695 (E_RNA) where: Base-Base interactions energy: -205.221 where: short stacking energy: -96.816 Base-Backbone interact. energy: -0.197 local terms energy: -122.442351 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -34.922 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: 316 Temperature: 1.150000 Total energy: -306.908815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.908815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.908815 (E_RNA) where: Base-Base interactions energy: -205.054 where: short stacking energy: -91.444 Base-Backbone interact. energy: 1.603 local terms energy: -103.457760 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -276.648951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.648951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.648951 (E_RNA) where: Base-Base interactions energy: -178.862 where: short stacking energy: -89.379 Base-Backbone interact. energy: -0.490 local terms energy: -97.296732 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -25.494 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: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -294.571906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.571906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.571906 (E_RNA) where: Base-Base interactions energy: -202.790 where: short stacking energy: -83.504 Base-Backbone interact. energy: 0.992 local terms energy: -92.774126 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -127.609868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.609868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.609868 (E_RNA) where: Base-Base interactions energy: -60.200 where: short stacking energy: -60.200 Base-Backbone interact. energy: 1.741 local terms energy: -69.150943 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -8.133 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: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -113.627667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.627667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.627667 (E_RNA) where: Base-Base interactions energy: -44.684 where: short stacking energy: -42.958 Base-Backbone interact. energy: -0.093 local terms energy: -68.850380 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -8.420 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -396.383479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.383479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.383479 (E_RNA) where: Base-Base interactions energy: -269.289 where: short stacking energy: -127.972 Base-Backbone interact. energy: -0.002 local terms energy: -127.092076 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -383.035647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.035647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.035647 (E_RNA) where: Base-Base interactions energy: -263.662 where: short stacking energy: -109.107 Base-Backbone interact. energy: -0.010 local terms energy: -119.363523 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -374.678476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.678476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.678476 (E_RNA) where: Base-Base interactions energy: -253.464 where: short stacking energy: -115.840 Base-Backbone interact. energy: -0.180 local terms energy: -121.034769 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -374.949034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.949034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.949034 (E_RNA) where: Base-Base interactions energy: -260.847 where: short stacking energy: -118.990 Base-Backbone interact. energy: -0.750 local terms energy: -113.352551 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -319.370257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.370257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.370257 (E_RNA) where: Base-Base interactions energy: -214.595 where: short stacking energy: -99.937 Base-Backbone interact. energy: -0.815 local terms energy: -103.959880 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -29.221 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: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -302.210517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.210517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.210517 (E_RNA) where: Base-Base interactions energy: -194.104 where: short stacking energy: -89.549 Base-Backbone interact. energy: -0.671 local terms energy: -107.435109 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -27.335 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: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -257.127075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.127075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.127075 (E_RNA) where: Base-Base interactions energy: -168.348 where: short stacking energy: -72.397 Base-Backbone interact. energy: -0.003 local terms energy: -88.776155 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -287.778922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.778922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.778922 (E_RNA) where: Base-Base interactions energy: -202.111 where: short stacking energy: -81.146 Base-Backbone interact. energy: -0.733 local terms energy: -84.935492 where: bonds (distance) C4'-P energy: -7.901 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -115.617816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.617816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.617816 (E_RNA) where: Base-Base interactions energy: -36.768 where: short stacking energy: -36.085 Base-Backbone interact. energy: -0.182 local terms energy: -78.667762 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -106.880890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.880890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.880890 (E_RNA) where: Base-Base interactions energy: -33.934 where: short stacking energy: -32.309 Base-Backbone interact. energy: -0.185 local terms energy: -72.761476 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -8.957 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: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -389.977170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.977170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.977170 (E_RNA) where: Base-Base interactions energy: -272.339 where: short stacking energy: -119.791 Base-Backbone interact. energy: -0.026 local terms energy: -117.612385 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -379.545564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.545564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.545564 (E_RNA) where: Base-Base interactions energy: -255.397 where: short stacking energy: -114.892 Base-Backbone interact. energy: 1.727 local terms energy: -125.874817 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -382.020682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.020682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.020682 (E_RNA) where: Base-Base interactions energy: -263.359 where: short stacking energy: -109.252 Base-Backbone interact. energy: -0.005 local terms energy: -118.656146 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -364.522663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.522663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.522663 (E_RNA) where: Base-Base interactions energy: -247.001 where: short stacking energy: -109.383 Base-Backbone interact. energy: -0.004 local terms energy: -117.517194 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -326.584964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.584964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.584964 (E_RNA) where: Base-Base interactions energy: -221.958 where: short stacking energy: -87.711 Base-Backbone interact. energy: -0.030 local terms energy: -104.597777 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -26.961 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: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -291.536111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.536111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.536111 (E_RNA) where: Base-Base interactions energy: -196.745 where: short stacking energy: -81.542 Base-Backbone interact. energy: -0.812 local terms energy: -93.979208 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -18.834 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: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -282.978233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.978233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.978233 (E_RNA) where: Base-Base interactions energy: -190.799 where: short stacking energy: -77.185 Base-Backbone interact. energy: -0.223 local terms energy: -91.956745 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -234.669983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.669983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.669983 (E_RNA) where: Base-Base interactions energy: -146.369 where: short stacking energy: -76.817 Base-Backbone interact. energy: -0.116 local terms energy: -88.184203 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -17.101 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: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -127.981014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.981014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.981014 (E_RNA) where: Base-Base interactions energy: -58.110 where: short stacking energy: -50.521 Base-Backbone interact. energy: -0.110 local terms energy: -69.760575 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -119.581750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.581750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.581750 (E_RNA) where: Base-Base interactions energy: -35.203 where: short stacking energy: -35.203 Base-Backbone interact. energy: -0.140 local terms energy: -84.239180 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -396.031312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.031312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.031312 (E_RNA) where: Base-Base interactions energy: -269.154 where: short stacking energy: -124.542 Base-Backbone interact. energy: -0.413 local terms energy: -126.464414 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -16.803 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: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -383.853394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.853394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.853394 (E_RNA) where: Base-Base interactions energy: -266.464 where: short stacking energy: -119.517 Base-Backbone interact. energy: -0.107 local terms energy: -117.282454 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -375.397075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.397075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.397075 (E_RNA) where: Base-Base interactions energy: -253.242 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.650 local terms energy: -121.505494 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -336.234399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.234399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.234399 (E_RNA) where: Base-Base interactions energy: -229.686 where: short stacking energy: -99.252 Base-Backbone interact. energy: -0.089 local terms energy: -106.459461 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -358.707185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.707185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.707185 (E_RNA) where: Base-Base interactions energy: -242.381 where: short stacking energy: -103.447 Base-Backbone interact. energy: -0.802 local terms energy: -115.524596 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -35.109 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -288.570119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.570119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.570119 (E_RNA) where: Base-Base interactions energy: -201.135 where: short stacking energy: -73.062 Base-Backbone interact. energy: 1.079 local terms energy: -88.514103 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -288.928539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.928539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.928539 (E_RNA) where: Base-Base interactions energy: -196.662 where: short stacking energy: -78.526 Base-Backbone interact. energy: -2.496 local terms energy: -89.771252 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -226.154065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.154065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.154065 (E_RNA) where: Base-Base interactions energy: -134.221 where: short stacking energy: -57.756 Base-Backbone interact. energy: -0.591 local terms energy: -91.342154 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -100.895500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.895500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.895500 (E_RNA) where: Base-Base interactions energy: -42.148 where: short stacking energy: -30.616 Base-Backbone interact. energy: -1.178 local terms energy: -57.569344 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: 4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -99.251089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.251089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.251089 (E_RNA) where: Base-Base interactions energy: -36.052 where: short stacking energy: -32.098 Base-Backbone interact. energy: -0.437 local terms energy: -62.762563 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -9.596 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: 320 Temperature: 0.900000 Total energy: -401.133293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.133293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.133293 (E_RNA) where: Base-Base interactions energy: -269.628 where: short stacking energy: -125.168 Base-Backbone interact. energy: -0.738 local terms energy: -130.767696 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -21.717 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: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -387.242674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.242674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.242674 (E_RNA) where: Base-Base interactions energy: -258.794 where: short stacking energy: -115.014 Base-Backbone interact. energy: 1.201 local terms energy: -129.650096 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -16.827 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -374.417756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.417756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.417756 (E_RNA) where: Base-Base interactions energy: -258.047 where: short stacking energy: -113.967 Base-Backbone interact. energy: -0.381 local terms energy: -115.990360 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -325.480535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.480535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.480535 (E_RNA) where: Base-Base interactions energy: -229.964 where: short stacking energy: -86.952 Base-Backbone interact. energy: -0.870 local terms energy: -94.646333 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -353.488449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.488449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.488449 (E_RNA) where: Base-Base interactions energy: -245.066 where: short stacking energy: -111.436 Base-Backbone interact. energy: -0.324 local terms energy: -108.098405 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -328.748114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.748114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.748114 (E_RNA) where: Base-Base interactions energy: -211.544 where: short stacking energy: -83.060 Base-Backbone interact. energy: -1.030 local terms energy: -116.174395 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -27.437 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: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -296.080545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.080545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.080545 (E_RNA) where: Base-Base interactions energy: -210.459 where: short stacking energy: -87.458 Base-Backbone interact. energy: -0.107 local terms energy: -85.514245 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -11.502 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -253.959327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.959327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.959327 (E_RNA) where: Base-Base interactions energy: -167.641 where: short stacking energy: -62.739 Base-Backbone interact. energy: -0.594 local terms energy: -85.724692 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -12.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -125.961572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.961572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.961572 (E_RNA) where: Base-Base interactions energy: -49.973 where: short stacking energy: -32.722 Base-Backbone interact. energy: -0.202 local terms energy: -75.786379 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -6.249 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: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -111.211778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.211778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.211778 (E_RNA) where: Base-Base interactions energy: -42.316 where: short stacking energy: -41.970 Base-Backbone interact. energy: 0.509 local terms energy: -69.404780 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -12.071 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: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -400.935210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.935210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.935210 (E_RNA) where: Base-Base interactions energy: -273.029 where: short stacking energy: -119.699 Base-Backbone interact. energy: -0.064 local terms energy: -127.842110 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -376.660702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.660702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.660702 (E_RNA) where: Base-Base interactions energy: -254.360 where: short stacking energy: -117.965 Base-Backbone interact. energy: -0.323 local terms energy: -121.977963 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -18.353 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: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -377.553267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.553267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.553267 (E_RNA) where: Base-Base interactions energy: -254.266 where: short stacking energy: -125.140 Base-Backbone interact. energy: -0.096 local terms energy: -123.191606 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -38.173 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: 321 Temperature: 1.050000 Total energy: -326.540336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.540336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.540336 (E_RNA) where: Base-Base interactions energy: -218.193 where: short stacking energy: -94.961 Base-Backbone interact. energy: -0.392 local terms energy: -107.955330 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -359.512892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.512892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.512892 (E_RNA) where: Base-Base interactions energy: -247.119 where: short stacking energy: -112.549 Base-Backbone interact. energy: -0.175 local terms energy: -112.218381 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -16.100 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: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -319.725632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.725632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.725632 (E_RNA) where: Base-Base interactions energy: -219.489 where: short stacking energy: -85.953 Base-Backbone interact. energy: -1.353 local terms energy: -98.883752 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -265.717736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.717736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.717736 (E_RNA) where: Base-Base interactions energy: -180.552 where: short stacking energy: -72.283 Base-Backbone interact. energy: -1.889 local terms energy: -83.276787 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -21.778 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: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -133.264968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.264968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.264968 (E_RNA) where: Base-Base interactions energy: -65.710 where: short stacking energy: -39.443 Base-Backbone interact. energy: -0.257 local terms energy: -67.297363 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -0.222 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: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -241.698589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.698589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.698589 (E_RNA) where: Base-Base interactions energy: -147.708 where: short stacking energy: -66.623 Base-Backbone interact. energy: -0.651 local terms energy: -93.339839 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -20.558 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: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -120.227401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.227401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.227401 (E_RNA) where: Base-Base interactions energy: -41.072 where: short stacking energy: -40.826 Base-Backbone interact. energy: 1.642 local terms energy: -80.796678 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -7.343 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: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -390.023054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.023054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.023054 (E_RNA) where: Base-Base interactions energy: -263.842 where: short stacking energy: -124.104 Base-Backbone interact. energy: -0.424 local terms energy: -125.757266 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -381.724162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.724162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.724162 (E_RNA) where: Base-Base interactions energy: -250.286 where: short stacking energy: -115.701 Base-Backbone interact. energy: -1.133 local terms energy: -130.305446 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -381.729869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.729869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.729869 (E_RNA) where: Base-Base interactions energy: -260.470 where: short stacking energy: -118.628 Base-Backbone interact. energy: -0.033 local terms energy: -121.226467 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -338.091425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.091425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.091425 (E_RNA) where: Base-Base interactions energy: -222.419 where: short stacking energy: -98.909 Base-Backbone interact. energy: -0.032 local terms energy: -115.640212 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -17.641 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: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -356.255062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.255062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.255062 (E_RNA) where: Base-Base interactions energy: -245.152 where: short stacking energy: -104.516 Base-Backbone interact. energy: -0.031 local terms energy: -111.072411 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -12.724 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: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -322.707010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.707010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.707010 (E_RNA) where: Base-Base interactions energy: -220.812 where: short stacking energy: -84.604 Base-Backbone interact. energy: -0.056 local terms energy: -101.838703 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -250.025604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.025604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.025604 (E_RNA) where: Base-Base interactions energy: -155.749 where: short stacking energy: -74.605 Base-Backbone interact. energy: -0.425 local terms energy: -93.851441 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -14.089 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: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -118.124089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.124089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.124089 (E_RNA) where: Base-Base interactions energy: -48.423 where: short stacking energy: -41.099 Base-Backbone interact. energy: -0.183 local terms energy: -69.517708 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -4.696 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: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -259.052675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.052675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.052675 (E_RNA) where: Base-Base interactions energy: -156.954 where: short stacking energy: -64.508 Base-Backbone interact. energy: -0.117 local terms energy: -101.981588 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -22.355 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: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -106.008853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.008853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.008853 (E_RNA) where: Base-Base interactions energy: -38.313 where: short stacking energy: -32.605 Base-Backbone interact. energy: 0.567 local terms energy: -68.262044 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -394.620818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.620818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.620818 (E_RNA) where: Base-Base interactions energy: -270.979 where: short stacking energy: -116.707 Base-Backbone interact. energy: -0.782 local terms energy: -122.859380 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -386.851742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.851742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.851742 (E_RNA) where: Base-Base interactions energy: -267.795 where: short stacking energy: -119.532 Base-Backbone interact. energy: -0.123 local terms energy: -118.933538 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -15.923 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: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -380.281250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.281250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.281250 (E_RNA) where: Base-Base interactions energy: -259.701 where: short stacking energy: -122.689 Base-Backbone interact. energy: -0.815 local terms energy: -119.765773 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -376.193411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.193411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.193411 (E_RNA) where: Base-Base interactions energy: -255.692 where: short stacking energy: -120.067 Base-Backbone interact. energy: -0.010 local terms energy: -120.491819 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -324.343765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.343765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.343765 (E_RNA) where: Base-Base interactions energy: -223.480 where: short stacking energy: -96.487 Base-Backbone interact. energy: -0.086 local terms energy: -100.777689 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -26.078 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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -266.739442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.739442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.739442 (E_RNA) where: Base-Base interactions energy: -173.813 where: short stacking energy: -75.202 Base-Backbone interact. energy: -0.027 local terms energy: -92.899850 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -296.537207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.537207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.537207 (E_RNA) where: Base-Base interactions energy: -189.525 where: short stacking energy: -84.047 Base-Backbone interact. energy: -0.051 local terms energy: -106.960950 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -216.161598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.161598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.161598 (E_RNA) where: Base-Base interactions energy: -141.172 where: short stacking energy: -63.354 Base-Backbone interact. energy: -0.974 local terms energy: -74.015760 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -14.814 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -108.400105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.400105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.400105 (E_RNA) where: Base-Base interactions energy: -44.038 where: short stacking energy: -37.378 Base-Backbone interact. energy: 1.358 local terms energy: -65.720160 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -109.483347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.483347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.483347 (E_RNA) where: Base-Base interactions energy: -33.634 where: short stacking energy: -24.314 Base-Backbone interact. energy: 0.123 local terms energy: -75.972687 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: 1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -390.274570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.274570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.274570 (E_RNA) where: Base-Base interactions energy: -263.994 where: short stacking energy: -120.667 Base-Backbone interact. energy: -3.257 local terms energy: -123.024075 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -18.614 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: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -402.217401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.217401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.217401 (E_RNA) where: Base-Base interactions energy: -271.664 where: short stacking energy: -116.691 Base-Backbone interact. energy: -0.742 local terms energy: -129.811356 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -380.537882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.537882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.537882 (E_RNA) where: Base-Base interactions energy: -253.389 where: short stacking energy: -102.791 Base-Backbone interact. energy: -0.213 local terms energy: -126.935192 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -22.235 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: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -358.379765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.379765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.379765 (E_RNA) where: Base-Base interactions energy: -244.842 where: short stacking energy: -104.417 Base-Backbone interact. energy: -0.098 local terms energy: -113.439996 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -328.575220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.575220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.575220 (E_RNA) where: Base-Base interactions energy: -220.204 where: short stacking energy: -90.666 Base-Backbone interact. energy: -0.066 local terms energy: -108.305218 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -303.211133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.211133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.211133 (E_RNA) where: Base-Base interactions energy: -204.769 where: short stacking energy: -79.362 Base-Backbone interact. energy: -0.146 local terms energy: -98.297099 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -296.408028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.408028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.408028 (E_RNA) where: Base-Base interactions energy: -200.950 where: short stacking energy: -82.854 Base-Backbone interact. energy: -0.272 local terms energy: -95.185835 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -24.458 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: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -223.885429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.885429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.885429 (E_RNA) where: Base-Base interactions energy: -138.605 where: short stacking energy: -62.097 Base-Backbone interact. energy: -0.741 local terms energy: -84.539152 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -111.673570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.673570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.673570 (E_RNA) where: Base-Base interactions energy: -50.568 where: short stacking energy: -45.667 Base-Backbone interact. energy: -0.089 local terms energy: -61.017533 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -10.320 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -146.281725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.281725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.281725 (E_RNA) where: Base-Base interactions energy: -83.104 where: short stacking energy: -50.279 Base-Backbone interact. energy: -0.326 local terms energy: -62.851943 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -8.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -397.445158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.445158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.445158 (E_RNA) where: Base-Base interactions energy: -264.454 where: short stacking energy: -120.722 Base-Backbone interact. energy: -0.026 local terms energy: -132.965558 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -39.429 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: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -379.516354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.516354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.516354 (E_RNA) where: Base-Base interactions energy: -256.816 where: short stacking energy: -116.164 Base-Backbone interact. energy: -1.067 local terms energy: -121.633431 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -16.788 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: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -381.909354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.909354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.909354 (E_RNA) where: Base-Base interactions energy: -259.825 where: short stacking energy: -118.002 Base-Backbone interact. energy: -0.430 local terms energy: -121.654415 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -368.074012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.074012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.074012 (E_RNA) where: Base-Base interactions energy: -249.390 where: short stacking energy: -114.897 Base-Backbone interact. energy: -1.001 local terms energy: -117.683439 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -332.812771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.812771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.812771 (E_RNA) where: Base-Base interactions energy: -221.682 where: short stacking energy: -94.087 Base-Backbone interact. energy: -0.697 local terms energy: -110.433849 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -23.611 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: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -313.560857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.560857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.560857 (E_RNA) where: Base-Base interactions energy: -213.971 where: short stacking energy: -88.792 Base-Backbone interact. energy: -0.152 local terms energy: -99.438196 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -314.830463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.830463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.830463 (E_RNA) where: Base-Base interactions energy: -220.020 where: short stacking energy: -100.337 Base-Backbone interact. energy: -0.051 local terms energy: -94.758873 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -27.487 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -211.736614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.736614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.736614 (E_RNA) where: Base-Base interactions energy: -134.006 where: short stacking energy: -60.871 Base-Backbone interact. energy: -0.411 local terms energy: -77.319599 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -107.975219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.975219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.975219 (E_RNA) where: Base-Base interactions energy: -38.662 where: short stacking energy: -37.898 Base-Backbone interact. energy: -0.366 local terms energy: -68.947877 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: 0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -165.671621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.671621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.671621 (E_RNA) where: Base-Base interactions energy: -88.704 where: short stacking energy: -44.565 Base-Backbone interact. energy: 0.188 local terms energy: -77.155338 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -10.560 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -402.315926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.315926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.315926 (E_RNA) where: Base-Base interactions energy: -266.247 where: short stacking energy: -122.315 Base-Backbone interact. energy: 0.340 local terms energy: -136.408720 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -38.224 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: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -381.524270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.524270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.524270 (E_RNA) where: Base-Base interactions energy: -261.138 where: short stacking energy: -109.811 Base-Backbone interact. energy: -0.512 local terms energy: -119.874010 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -372.618763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.618763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.618763 (E_RNA) where: Base-Base interactions energy: -256.907 where: short stacking energy: -116.916 Base-Backbone interact. energy: -0.063 local terms energy: -115.648742 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -32.505 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -374.310212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.310212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.310212 (E_RNA) where: Base-Base interactions energy: -248.062 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.045 local terms energy: -126.202874 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -38.021 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: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -313.915632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.915632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.915632 (E_RNA) where: Base-Base interactions energy: -205.301 where: short stacking energy: -90.113 Base-Backbone interact. energy: -0.608 local terms energy: -108.006397 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -328.395613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.395613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.395613 (E_RNA) where: Base-Base interactions energy: -228.027 where: short stacking energy: -103.323 Base-Backbone interact. energy: -0.095 local terms energy: -100.273649 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -25.979 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: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -299.319952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.319952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.319952 (E_RNA) where: Base-Base interactions energy: -202.676 where: short stacking energy: -87.200 Base-Backbone interact. energy: -0.218 local terms energy: -96.425854 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -15.461 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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -268.695917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.695917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.695917 (E_RNA) where: Base-Base interactions energy: -176.765 where: short stacking energy: -72.666 Base-Backbone interact. energy: 0.099 local terms energy: -92.029767 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -15.683 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: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -137.733435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.733435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.733435 (E_RNA) where: Base-Base interactions energy: -79.516 where: short stacking energy: -27.842 Base-Backbone interact. energy: -2.967 local terms energy: -55.250708 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -3.106 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -104.619720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.619720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.619720 (E_RNA) where: Base-Base interactions energy: -34.091 where: short stacking energy: -33.280 Base-Backbone interact. energy: -0.328 local terms energy: -70.200600 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -392.051163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.051163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.051163 (E_RNA) where: Base-Base interactions energy: -264.618 where: short stacking energy: -123.274 Base-Backbone interact. energy: -0.003 local terms energy: -127.430079 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -374.708730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.708730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.708730 (E_RNA) where: Base-Base interactions energy: -251.332 where: short stacking energy: -109.097 Base-Backbone interact. energy: -0.069 local terms energy: -123.308542 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -370.141677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.141677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.141677 (E_RNA) where: Base-Base interactions energy: -252.902 where: short stacking energy: -107.043 Base-Backbone interact. energy: -0.092 local terms energy: -117.146949 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -361.267641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.267641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.267641 (E_RNA) where: Base-Base interactions energy: -245.899 where: short stacking energy: -108.167 Base-Backbone interact. energy: -0.016 local terms energy: -115.353413 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -13.884 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: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -313.801903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.801903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.801903 (E_RNA) where: Base-Base interactions energy: -203.174 where: short stacking energy: -94.131 Base-Backbone interact. energy: -0.150 local terms energy: -110.477833 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -21.881 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -311.390989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.390989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.390989 (E_RNA) where: Base-Base interactions energy: -218.272 where: short stacking energy: -77.437 Base-Backbone interact. energy: -0.302 local terms energy: -92.816522 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -18.296 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: 327 Temperature: 1.200000 Total energy: -322.572306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.572306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.572306 (E_RNA) where: Base-Base interactions energy: -224.277 where: short stacking energy: -95.855 Base-Backbone interact. energy: -0.322 local terms energy: -97.973344 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -12.342 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: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -268.145033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.145033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.145033 (E_RNA) where: Base-Base interactions energy: -179.548 where: short stacking energy: -69.311 Base-Backbone interact. energy: 0.971 local terms energy: -89.568079 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -103.907665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.907665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.907665 (E_RNA) where: Base-Base interactions energy: -27.108 where: short stacking energy: -26.440 Base-Backbone interact. energy: -1.296 local terms energy: -75.504385 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -121.937297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.937297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.937297 (E_RNA) where: Base-Base interactions energy: -38.399 where: short stacking energy: -33.316 Base-Backbone interact. energy: -0.657 local terms energy: -82.881284 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -3.173 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: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -398.004660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.004660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.004660 (E_RNA) where: Base-Base interactions energy: -273.944 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.722 local terms energy: -123.338688 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -384.605154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.605154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.605154 (E_RNA) where: Base-Base interactions energy: -260.661 where: short stacking energy: -114.054 Base-Backbone interact. energy: -0.641 local terms energy: -123.302813 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -375.989932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.989932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.989932 (E_RNA) where: Base-Base interactions energy: -256.258 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.443 local terms energy: -119.289031 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -364.580029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.580029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.580029 (E_RNA) where: Base-Base interactions energy: -250.697 where: short stacking energy: -108.939 Base-Backbone interact. energy: -0.006 local terms energy: -113.877194 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -311.946026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.946026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.946026 (E_RNA) where: Base-Base interactions energy: -210.508 where: short stacking energy: -92.135 Base-Backbone interact. energy: -0.502 local terms energy: -100.936028 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -20.510 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: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -311.685934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.685934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.685934 (E_RNA) where: Base-Base interactions energy: -214.753 where: short stacking energy: -95.335 Base-Backbone interact. energy: -0.160 local terms energy: -96.772603 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -297.946380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.946380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.946380 (E_RNA) where: Base-Base interactions energy: -201.299 where: short stacking energy: -80.537 Base-Backbone interact. energy: -0.249 local terms energy: -96.398472 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -14.250 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: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -293.158963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.158963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.158963 (E_RNA) where: Base-Base interactions energy: -199.483 where: short stacking energy: -69.358 Base-Backbone interact. energy: -0.320 local terms energy: -93.355608 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -126.111854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.111854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.111854 (E_RNA) where: Base-Base interactions energy: -51.060 where: short stacking energy: -45.256 Base-Backbone interact. energy: -0.455 local terms energy: -74.596705 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -114.957794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.957794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.957794 (E_RNA) where: Base-Base interactions energy: -43.123 where: short stacking energy: -36.309 Base-Backbone interact. energy: -1.468 local terms energy: -70.367379 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -14.150 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: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -398.118549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.118549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.118549 (E_RNA) where: Base-Base interactions energy: -269.244 where: short stacking energy: -119.610 Base-Backbone interact. energy: -0.558 local terms energy: -128.316299 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -399.259582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.259582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.259582 (E_RNA) where: Base-Base interactions energy: -271.264 where: short stacking energy: -129.680 Base-Backbone interact. energy: -0.041 local terms energy: -127.954063 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -378.696498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.696498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.696498 (E_RNA) where: Base-Base interactions energy: -254.487 where: short stacking energy: -115.404 Base-Backbone interact. energy: -0.735 local terms energy: -123.475341 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -35.949 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: 329 Temperature: 1.050000 Total energy: -371.144737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.144737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.144737 (E_RNA) where: Base-Base interactions energy: -255.352 where: short stacking energy: -117.886 Base-Backbone interact. energy: -0.014 local terms energy: -115.778831 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -297.766221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.766221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.766221 (E_RNA) where: Base-Base interactions energy: -209.417 where: short stacking energy: -87.257 Base-Backbone interact. energy: -0.118 local terms energy: -88.231979 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -298.900718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.900718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.900718 (E_RNA) where: Base-Base interactions energy: -204.487 where: short stacking energy: -86.269 Base-Backbone interact. energy: -1.395 local terms energy: -93.019686 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -302.360036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.360036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.360036 (E_RNA) where: Base-Base interactions energy: -220.499 where: short stacking energy: -91.219 Base-Backbone interact. energy: -0.233 local terms energy: -81.627932 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -318.871105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.871105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.871105 (E_RNA) where: Base-Base interactions energy: -203.689 where: short stacking energy: -87.329 Base-Backbone interact. energy: -0.211 local terms energy: -114.970660 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -15.893 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: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -114.984060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.984060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.984060 (E_RNA) where: Base-Base interactions energy: -50.714 where: short stacking energy: -28.788 Base-Backbone interact. energy: -1.049 local terms energy: -63.221124 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -4.562 tors. eta vs tors. theta energy: 7.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -115.133587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.133587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.133587 (E_RNA) where: Base-Base interactions energy: -47.904 where: short stacking energy: -42.011 Base-Backbone interact. energy: -0.289 local terms energy: -66.940538 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -396.327725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.327725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.327725 (E_RNA) where: Base-Base interactions energy: -264.569 where: short stacking energy: -115.214 Base-Backbone interact. energy: -0.705 local terms energy: -131.053074 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -22.287 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: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -384.961395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.961395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.961395 (E_RNA) where: Base-Base interactions energy: -262.745 where: short stacking energy: -113.179 Base-Backbone interact. energy: -0.486 local terms energy: -121.729928 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -36.251 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -383.668651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.668651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.668651 (E_RNA) where: Base-Base interactions energy: -261.435 where: short stacking energy: -125.415 Base-Backbone interact. energy: -0.001 local terms energy: -122.232712 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -36.672 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: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -365.298570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.298570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.298570 (E_RNA) where: Base-Base interactions energy: -248.573 where: short stacking energy: -112.024 Base-Backbone interact. energy: -0.069 local terms energy: -116.656248 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -323.575049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.575049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.575049 (E_RNA) where: Base-Base interactions energy: -211.566 where: short stacking energy: -90.585 Base-Backbone interact. energy: -0.002 local terms energy: -112.007233 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -300.458124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.458124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.458124 (E_RNA) where: Base-Base interactions energy: -203.684 where: short stacking energy: -84.166 Base-Backbone interact. energy: -0.575 local terms energy: -96.199335 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -316.171909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.171909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.171909 (E_RNA) where: Base-Base interactions energy: -218.509 where: short stacking energy: -89.904 Base-Backbone interact. energy: 0.485 local terms energy: -98.147615 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -246.853872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.853872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.853872 (E_RNA) where: Base-Base interactions energy: -170.091 where: short stacking energy: -60.726 Base-Backbone interact. energy: -1.344 local terms energy: -75.418931 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -120.278120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.278120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.278120 (E_RNA) where: Base-Base interactions energy: -51.377 where: short stacking energy: -26.873 Base-Backbone interact. energy: -0.631 local terms energy: -68.270147 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: 4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -106.848721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.848721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.848721 (E_RNA) where: Base-Base interactions energy: -41.892 where: short stacking energy: -34.116 Base-Backbone interact. energy: 1.304 local terms energy: -66.260230 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -7.606 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -402.440262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.440262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.440262 (E_RNA) where: Base-Base interactions energy: -273.103 where: short stacking energy: -122.486 Base-Backbone interact. energy: -0.002 local terms energy: -129.334836 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -387.628632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.628632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.628632 (E_RNA) where: Base-Base interactions energy: -261.551 where: short stacking energy: -124.082 Base-Backbone interact. energy: -0.294 local terms energy: -125.783631 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -36.063 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: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -372.887716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.887716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.887716 (E_RNA) where: Base-Base interactions energy: -258.464 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.031 local terms energy: -114.393094 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -337.002822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.002822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.002822 (E_RNA) where: Base-Base interactions energy: -229.861 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.662 local terms energy: -106.480201 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -346.962003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.962003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.962003 (E_RNA) where: Base-Base interactions energy: -234.756 where: short stacking energy: -99.898 Base-Backbone interact. energy: -0.120 local terms energy: -112.086352 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -27.971 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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -304.457986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.457986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.457986 (E_RNA) where: Base-Base interactions energy: -197.550 where: short stacking energy: -87.488 Base-Backbone interact. energy: -0.076 local terms energy: -106.831685 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -308.204645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.204645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.204645 (E_RNA) where: Base-Base interactions energy: -223.377 where: short stacking energy: -92.784 Base-Backbone interact. energy: 0.146 local terms energy: -84.974191 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -18.892 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: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -257.876778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.876778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.876778 (E_RNA) where: Base-Base interactions energy: -172.361 where: short stacking energy: -74.917 Base-Backbone interact. energy: 1.175 local terms energy: -86.691161 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -18.856 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: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -116.728019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.728019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.728019 (E_RNA) where: Base-Base interactions energy: -48.397 where: short stacking energy: -45.341 Base-Backbone interact. energy: -0.595 local terms energy: -67.736313 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -9.617 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -105.929659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.929659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.929659 (E_RNA) where: Base-Base interactions energy: -49.630 where: short stacking energy: -36.674 Base-Backbone interact. energy: 0.397 local terms energy: -56.696444 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -1.439 tors. eta vs tors. theta energy: -0.748 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: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -389.917316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.917316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.917316 (E_RNA) where: Base-Base interactions energy: -257.972 where: short stacking energy: -119.658 Base-Backbone interact. energy: -0.596 local terms energy: -131.349390 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -38.745 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -379.991203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.991203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.991203 (E_RNA) where: Base-Base interactions energy: -253.906 where: short stacking energy: -111.078 Base-Backbone interact. energy: -0.052 local terms energy: -126.033872 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -372.522851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.522851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.522851 (E_RNA) where: Base-Base interactions energy: -249.854 where: short stacking energy: -112.901 Base-Backbone interact. energy: -0.088 local terms energy: -122.580818 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -342.745717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.745717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.745717 (E_RNA) where: Base-Base interactions energy: -225.725 where: short stacking energy: -94.012 Base-Backbone interact. energy: -0.005 local terms energy: -117.015426 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -359.347011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.347011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.347011 (E_RNA) where: Base-Base interactions energy: -248.495 where: short stacking energy: -107.896 Base-Backbone interact. energy: -0.493 local terms energy: -110.358824 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -305.384810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.384810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.384810 (E_RNA) where: Base-Base interactions energy: -202.552 where: short stacking energy: -87.366 Base-Backbone interact. energy: -0.040 local terms energy: -102.793152 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -286.792405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.792405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.792405 (E_RNA) where: Base-Base interactions energy: -206.512 where: short stacking energy: -84.475 Base-Backbone interact. energy: -0.205 local terms energy: -80.075375 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -22.022 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -241.772245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.772245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.772245 (E_RNA) where: Base-Base interactions energy: -154.600 where: short stacking energy: -66.421 Base-Backbone interact. energy: 0.184 local terms energy: -87.356390 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -124.370767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.370767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.370767 (E_RNA) where: Base-Base interactions energy: -44.332 where: short stacking energy: -31.028 Base-Backbone interact. energy: -0.435 local terms energy: -79.603400 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -108.241492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.241492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.241492 (E_RNA) where: Base-Base interactions energy: -47.867 where: short stacking energy: -28.746 Base-Backbone interact. energy: -0.646 local terms energy: -59.728571 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: 2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -389.758293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.758293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.758293 (E_RNA) where: Base-Base interactions energy: -264.830 where: short stacking energy: -116.744 Base-Backbone interact. energy: -0.212 local terms energy: -124.716831 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -379.268850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.268850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.268850 (E_RNA) where: Base-Base interactions energy: -259.303 where: short stacking energy: -122.013 Base-Backbone interact. energy: -2.218 local terms energy: -117.747406 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -378.247610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.247610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.247610 (E_RNA) where: Base-Base interactions energy: -263.367 where: short stacking energy: -118.070 Base-Backbone interact. energy: -0.002 local terms energy: -114.878773 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -378.421672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.421672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.421672 (E_RNA) where: Base-Base interactions energy: -260.115 where: short stacking energy: -117.404 Base-Backbone interact. energy: -0.003 local terms energy: -118.303648 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -333.798396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.798396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.798396 (E_RNA) where: Base-Base interactions energy: -227.098 where: short stacking energy: -95.781 Base-Backbone interact. energy: -0.157 local terms energy: -106.542556 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -283.214633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.214633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.214633 (E_RNA) where: Base-Base interactions energy: -179.970 where: short stacking energy: -73.797 Base-Backbone interact. energy: -0.974 local terms energy: -102.270101 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -300.177228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.177228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.177228 (E_RNA) where: Base-Base interactions energy: -203.939 where: short stacking energy: -86.816 Base-Backbone interact. energy: -0.204 local terms energy: -96.034628 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -251.658881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.658881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.658881 (E_RNA) where: Base-Base interactions energy: -162.642 where: short stacking energy: -67.080 Base-Backbone interact. energy: -0.401 local terms energy: -88.615921 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -18.007 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: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -112.553268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.553268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.553268 (E_RNA) where: Base-Base interactions energy: -43.316 where: short stacking energy: -33.992 Base-Backbone interact. energy: -0.771 local terms energy: -68.466655 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -8.595 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -111.559745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.559745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.559745 (E_RNA) where: Base-Base interactions energy: -34.234 where: short stacking energy: -34.234 Base-Backbone interact. energy: -0.058 local terms energy: -77.267992 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -390.654819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.654819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.654819 (E_RNA) where: Base-Base interactions energy: -257.755 where: short stacking energy: -119.573 Base-Backbone interact. energy: 0.881 local terms energy: -133.780583 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -19.216 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: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -377.240189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.240189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.240189 (E_RNA) where: Base-Base interactions energy: -251.404 where: short stacking energy: -111.262 Base-Backbone interact. energy: -1.365 local terms energy: -124.470998 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -367.932563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.932563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.932563 (E_RNA) where: Base-Base interactions energy: -252.282 where: short stacking energy: -115.542 Base-Backbone interact. energy: -0.060 local terms energy: -115.590016 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -370.441952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.441952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.441952 (E_RNA) where: Base-Base interactions energy: -253.323 where: short stacking energy: -115.553 Base-Backbone interact. energy: -0.008 local terms energy: -117.110978 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -344.056669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.056669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.056669 (E_RNA) where: Base-Base interactions energy: -233.547 where: short stacking energy: -108.845 Base-Backbone interact. energy: -0.597 local terms energy: -109.912763 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -36.351 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: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -316.919812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.919812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.919812 (E_RNA) where: Base-Base interactions energy: -212.939 where: short stacking energy: -96.087 Base-Backbone interact. energy: -0.827 local terms energy: -103.153004 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -17.143 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: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -307.694199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.694199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.694199 (E_RNA) where: Base-Base interactions energy: -209.811 where: short stacking energy: -87.694 Base-Backbone interact. energy: -0.664 local terms energy: -97.219024 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -228.621411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.621411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.621411 (E_RNA) where: Base-Base interactions energy: -147.441 where: short stacking energy: -67.517 Base-Backbone interact. energy: -0.447 local terms energy: -80.732766 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -122.110828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.110828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.110828 (E_RNA) where: Base-Base interactions energy: -59.104 where: short stacking energy: -32.370 Base-Backbone interact. energy: -0.872 local terms energy: -62.135470 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -8.058 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -2.426 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: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -124.873432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.873432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.873432 (E_RNA) where: Base-Base interactions energy: -43.728 where: short stacking energy: -34.188 Base-Backbone interact. energy: -0.511 local terms energy: -80.634675 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -394.259854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.259854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.259854 (E_RNA) where: Base-Base interactions energy: -261.546 where: short stacking energy: -121.049 Base-Backbone interact. energy: -0.478 local terms energy: -132.235546 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -391.019730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.019730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.019730 (E_RNA) where: Base-Base interactions energy: -264.586 where: short stacking energy: -116.261 Base-Backbone interact. energy: -0.004 local terms energy: -126.429846 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -375.443565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.443565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.443565 (E_RNA) where: Base-Base interactions energy: -250.904 where: short stacking energy: -118.912 Base-Backbone interact. energy: -1.220 local terms energy: -123.319694 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -36.297 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: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -363.041296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.041296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.041296 (E_RNA) where: Base-Base interactions energy: -246.406 where: short stacking energy: -110.669 Base-Backbone interact. energy: -0.052 local terms energy: -116.583567 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -337.430080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.430080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.430080 (E_RNA) where: Base-Base interactions energy: -225.412 where: short stacking energy: -94.313 Base-Backbone interact. energy: -0.186 local terms energy: -111.832215 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -28.785 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: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -331.159965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.159965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.159965 (E_RNA) where: Base-Base interactions energy: -230.465 where: short stacking energy: -92.379 Base-Backbone interact. energy: -0.073 local terms energy: -100.622117 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -12.523 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: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -327.411855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.411855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.411855 (E_RNA) where: Base-Base interactions energy: -226.506 where: short stacking energy: -101.384 Base-Backbone interact. energy: -0.004 local terms energy: -100.901977 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -26.961 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: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -215.131617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.131617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.131617 (E_RNA) where: Base-Base interactions energy: -125.638 where: short stacking energy: -54.930 Base-Backbone interact. energy: -0.459 local terms energy: -89.034088 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -115.751531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.751531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.751531 (E_RNA) where: Base-Base interactions energy: -55.321 where: short stacking energy: -39.707 Base-Backbone interact. energy: -0.244 local terms energy: -60.186747 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -109.544361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.544361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.544361 (E_RNA) where: Base-Base interactions energy: -35.865 where: short stacking energy: -27.948 Base-Backbone interact. energy: -1.539 local terms energy: -72.140808 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -396.138476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.138476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.138476 (E_RNA) where: Base-Base interactions energy: -266.730 where: short stacking energy: -116.127 Base-Backbone interact. energy: -0.239 local terms energy: -129.170146 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.538 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: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -390.388372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.388372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.388372 (E_RNA) where: Base-Base interactions energy: -263.538 where: short stacking energy: -121.956 Base-Backbone interact. energy: -0.351 local terms energy: -126.499425 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -386.504215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.504215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.504215 (E_RNA) where: Base-Base interactions energy: -258.989 where: short stacking energy: -111.858 Base-Backbone interact. energy: -0.011 local terms energy: -127.504035 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -357.390517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.390517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.390517 (E_RNA) where: Base-Base interactions energy: -237.950 where: short stacking energy: -110.477 Base-Backbone interact. energy: -0.243 local terms energy: -119.197982 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -328.335215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.335215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.335215 (E_RNA) where: Base-Base interactions energy: -214.380 where: short stacking energy: -94.897 Base-Backbone interact. energy: -0.471 local terms energy: -113.484805 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -319.085759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.085759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.085759 (E_RNA) where: Base-Base interactions energy: -221.993 where: short stacking energy: -83.923 Base-Backbone interact. energy: -0.348 local terms energy: -96.744955 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -308.619023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.619023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.619023 (E_RNA) where: Base-Base interactions energy: -211.244 where: short stacking energy: -89.960 Base-Backbone interact. energy: -0.173 local terms energy: -97.202222 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -25.113 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: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -234.900723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.900723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.900723 (E_RNA) where: Base-Base interactions energy: -152.907 where: short stacking energy: -73.607 Base-Backbone interact. energy: -0.877 local terms energy: -81.116511 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -11.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -119.298558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.298558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.298558 (E_RNA) where: Base-Base interactions energy: -45.015 where: short stacking energy: -39.178 Base-Backbone interact. energy: 0.302 local terms energy: -74.585870 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -15.013 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: 336 Temperature: 1.350000 Total energy: -107.759459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.759459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.759459 (E_RNA) where: Base-Base interactions energy: -39.850 where: short stacking energy: -37.500 Base-Backbone interact. energy: 2.667 local terms energy: -70.576189 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -387.715588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.715588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.715588 (E_RNA) where: Base-Base interactions energy: -261.872 where: short stacking energy: -111.981 Base-Backbone interact. energy: -0.240 local terms energy: -125.602880 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -379.922061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.922061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.922061 (E_RNA) where: Base-Base interactions energy: -260.365 where: short stacking energy: -121.175 Base-Backbone interact. energy: -0.801 local terms energy: -118.756563 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -37.160 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: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -379.941003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.941003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.941003 (E_RNA) where: Base-Base interactions energy: -255.745 where: short stacking energy: -119.185 Base-Backbone interact. energy: -1.137 local terms energy: -123.059440 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -376.896392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.896392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.896392 (E_RNA) where: Base-Base interactions energy: -260.321 where: short stacking energy: -114.371 Base-Backbone interact. energy: -0.005 local terms energy: -116.570119 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -328.037758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.037758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.037758 (E_RNA) where: Base-Base interactions energy: -222.294 where: short stacking energy: -93.704 Base-Backbone interact. energy: -0.080 local terms energy: -105.663437 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -316.518603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.518603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.518603 (E_RNA) where: Base-Base interactions energy: -220.687 where: short stacking energy: -88.587 Base-Backbone interact. energy: 1.275 local terms energy: -97.107135 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -306.961014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.961014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.961014 (E_RNA) where: Base-Base interactions energy: -201.815 where: short stacking energy: -85.654 Base-Backbone interact. energy: -1.308 local terms energy: -103.838095 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -17.119 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -203.860273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.860273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.860273 (E_RNA) where: Base-Base interactions energy: -117.287 where: short stacking energy: -51.724 Base-Backbone interact. energy: -1.218 local terms energy: -85.354935 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -110.857758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.857758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.857758 (E_RNA) where: Base-Base interactions energy: -46.388 where: short stacking energy: -35.928 Base-Backbone interact. energy: -1.232 local terms energy: -63.237387 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: 3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -116.617686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.617686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.617686 (E_RNA) where: Base-Base interactions energy: -50.000 where: short stacking energy: -31.159 Base-Backbone interact. energy: -0.194 local terms energy: -66.423737 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: 4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -397.650254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.650254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.650254 (E_RNA) where: Base-Base interactions energy: -272.537 where: short stacking energy: -123.728 Base-Backbone interact. energy: -0.283 local terms energy: -124.830026 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.868 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: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -384.967133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.967133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.967133 (E_RNA) where: Base-Base interactions energy: -256.897 where: short stacking energy: -112.496 Base-Backbone interact. energy: -0.001 local terms energy: -128.068856 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -386.075917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.075917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.075917 (E_RNA) where: Base-Base interactions energy: -259.986 where: short stacking energy: -114.745 Base-Backbone interact. energy: -0.280 local terms energy: -125.810222 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -373.923311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.923311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.923311 (E_RNA) where: Base-Base interactions energy: -248.218 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.003 local terms energy: -125.701966 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -338.625032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.625032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.625032 (E_RNA) where: Base-Base interactions energy: -222.111 where: short stacking energy: -91.204 Base-Backbone interact. energy: -0.172 local terms energy: -116.341406 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -14.665 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: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -324.834080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.834080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.834080 (E_RNA) where: Base-Base interactions energy: -218.866 where: short stacking energy: -93.798 Base-Backbone interact. energy: 0.827 local terms energy: -106.795597 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -18.548 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: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -303.166730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.166730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.166730 (E_RNA) where: Base-Base interactions energy: -202.793 where: short stacking energy: -77.422 Base-Backbone interact. energy: 0.438 local terms energy: -100.811350 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -211.172652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.172652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.172652 (E_RNA) where: Base-Base interactions energy: -123.289 where: short stacking energy: -62.002 Base-Backbone interact. energy: 1.061 local terms energy: -88.944717 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -121.474179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.474179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.474179 (E_RNA) where: Base-Base interactions energy: -58.365 where: short stacking energy: -42.944 Base-Backbone interact. energy: -0.605 local terms energy: -62.504312 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -9.731 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -104.959673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.959673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.959673 (E_RNA) where: Base-Base interactions energy: -37.617 where: short stacking energy: -28.066 Base-Backbone interact. energy: -0.038 local terms energy: -67.305069 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -402.469534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.469534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.469534 (E_RNA) where: Base-Base interactions energy: -270.832 where: short stacking energy: -120.290 Base-Backbone interact. energy: -0.282 local terms energy: -131.355452 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -385.488420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.488420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.488420 (E_RNA) where: Base-Base interactions energy: -262.180 where: short stacking energy: -114.553 Base-Backbone interact. energy: -0.024 local terms energy: -123.284828 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -362.317491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.317491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.317491 (E_RNA) where: Base-Base interactions energy: -248.139 where: short stacking energy: -105.749 Base-Backbone interact. energy: -0.222 local terms energy: -113.956939 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -20.566 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: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -369.706086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.706086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.706086 (E_RNA) where: Base-Base interactions energy: -242.171 where: short stacking energy: -109.227 Base-Backbone interact. energy: -0.310 local terms energy: -127.225063 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -342.283921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.283921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.283921 (E_RNA) where: Base-Base interactions energy: -233.273 where: short stacking energy: -106.290 Base-Backbone interact. energy: -0.298 local terms energy: -108.712481 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -307.562593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.562593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.562593 (E_RNA) where: Base-Base interactions energy: -208.776 where: short stacking energy: -84.601 Base-Backbone interact. energy: -0.350 local terms energy: -98.436071 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -309.996041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.996041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.996041 (E_RNA) where: Base-Base interactions energy: -210.984 where: short stacking energy: -86.257 Base-Backbone interact. energy: -0.046 local terms energy: -98.965262 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -221.515582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.515582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.515582 (E_RNA) where: Base-Base interactions energy: -140.961 where: short stacking energy: -68.353 Base-Backbone interact. energy: -0.141 local terms energy: -80.413490 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -103.878772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.878772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878772 (E_RNA) where: Base-Base interactions energy: -43.701 where: short stacking energy: -39.313 Base-Backbone interact. energy: 0.656 local terms energy: -60.833525 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: 1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -113.611442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.611442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.611442 (E_RNA) where: Base-Base interactions energy: -48.855 where: short stacking energy: -34.233 Base-Backbone interact. energy: 1.279 local terms energy: -66.034987 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -390.638310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.638310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.638310 (E_RNA) where: Base-Base interactions energy: -259.836 where: short stacking energy: -116.211 Base-Backbone interact. energy: -1.200 local terms energy: -129.602209 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -379.576283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.576283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.576283 (E_RNA) where: Base-Base interactions energy: -255.371 where: short stacking energy: -111.690 Base-Backbone interact. energy: -0.007 local terms energy: -124.198412 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -35.550 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: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -367.845863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.845863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.845863 (E_RNA) where: Base-Base interactions energy: -249.134 where: short stacking energy: -106.501 Base-Backbone interact. energy: -0.625 local terms energy: -118.086533 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -360.643947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.643947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.643947 (E_RNA) where: Base-Base interactions energy: -245.963 where: short stacking energy: -107.014 Base-Backbone interact. energy: -0.001 local terms energy: -114.680405 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -325.030233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.030233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.030233 (E_RNA) where: Base-Base interactions energy: -214.564 where: short stacking energy: -85.761 Base-Backbone interact. energy: -0.492 local terms energy: -109.973969 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -303.382200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.382200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.382200 (E_RNA) where: Base-Base interactions energy: -202.766 where: short stacking energy: -88.217 Base-Backbone interact. energy: -0.692 local terms energy: -99.923740 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -299.932581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.932581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.932581 (E_RNA) where: Base-Base interactions energy: -203.405 where: short stacking energy: -82.100 Base-Backbone interact. energy: -0.442 local terms energy: -96.085546 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -219.269271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.269271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.269271 (E_RNA) where: Base-Base interactions energy: -130.154 where: short stacking energy: -67.862 Base-Backbone interact. energy: -0.401 local terms energy: -88.714436 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -127.416986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.416986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.416986 (E_RNA) where: Base-Base interactions energy: -57.842 where: short stacking energy: -49.988 Base-Backbone interact. energy: -0.164 local terms energy: -69.411581 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -108.951035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.951035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.951035 (E_RNA) where: Base-Base interactions energy: -33.077 where: short stacking energy: -33.077 Base-Backbone interact. energy: -0.417 local terms energy: -75.457406 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -396.912375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.912375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.912375 (E_RNA) where: Base-Base interactions energy: -266.796 where: short stacking energy: -123.180 Base-Backbone interact. energy: -0.625 local terms energy: -129.491462 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -36.468 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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -377.905149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.905149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.905149 (E_RNA) where: Base-Base interactions energy: -263.321 where: short stacking energy: -120.181 Base-Backbone interact. energy: -0.007 local terms energy: -114.577669 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -16.871 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: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -377.195020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.195020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.195020 (E_RNA) where: Base-Base interactions energy: -259.602 where: short stacking energy: -113.556 Base-Backbone interact. energy: -0.239 local terms energy: -117.354414 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -363.340354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.340354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.340354 (E_RNA) where: Base-Base interactions energy: -245.699 where: short stacking energy: -111.668 Base-Backbone interact. energy: 0.018 local terms energy: -117.660253 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -333.745292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.745292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.745292 (E_RNA) where: Base-Base interactions energy: -225.322 where: short stacking energy: -105.142 Base-Backbone interact. energy: -0.493 local terms energy: -107.929748 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -29.561 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: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -306.818345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.818345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.818345 (E_RNA) where: Base-Base interactions energy: -207.159 where: short stacking energy: -83.404 Base-Backbone interact. energy: -0.130 local terms energy: -99.529041 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -18.546 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: 341 Temperature: 1.200000 Total energy: -307.234433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.234433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.234433 (E_RNA) where: Base-Base interactions energy: -202.350 where: short stacking energy: -92.791 Base-Backbone interact. energy: -0.084 local terms energy: -104.800952 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -203.905794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.905794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.905794 (E_RNA) where: Base-Base interactions energy: -112.926 where: short stacking energy: -48.055 Base-Backbone interact. energy: -0.961 local terms energy: -90.018883 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -129.329098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.329098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.329098 (E_RNA) where: Base-Base interactions energy: -63.863 where: short stacking energy: -51.754 Base-Backbone interact. energy: -0.161 local terms energy: -65.304550 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -7.296 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -10.672 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: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -97.227689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.227689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.227689 (E_RNA) where: Base-Base interactions energy: -33.864 where: short stacking energy: -29.283 Base-Backbone interact. energy: -0.483 local terms energy: -62.880489 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: 9.309 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: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -395.120781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.120781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.120781 (E_RNA) where: Base-Base interactions energy: -270.456 where: short stacking energy: -125.008 Base-Backbone interact. energy: 0.163 local terms energy: -124.828021 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -391.653342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.653342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.653342 (E_RNA) where: Base-Base interactions energy: -271.749 where: short stacking energy: -123.842 Base-Backbone interact. energy: -0.759 local terms energy: -119.145005 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -37.191 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -380.048514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.048514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.048514 (E_RNA) where: Base-Base interactions energy: -254.511 where: short stacking energy: -123.548 Base-Backbone interact. energy: -0.049 local terms energy: -125.488564 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -19.110 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -377.209952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.209952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.209952 (E_RNA) where: Base-Base interactions energy: -259.869 where: short stacking energy: -116.516 Base-Backbone interact. energy: -0.535 local terms energy: -116.806009 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -17.836 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: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -303.826430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.826430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.826430 (E_RNA) where: Base-Base interactions energy: -208.116 where: short stacking energy: -88.653 Base-Backbone interact. energy: 0.107 local terms energy: -95.816816 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -28.369 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: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -309.000362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.000362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.000362 (E_RNA) where: Base-Base interactions energy: -211.517 where: short stacking energy: -92.622 Base-Backbone interact. energy: -1.204 local terms energy: -96.279974 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -23.511 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: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -317.601365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.601365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.601365 (E_RNA) where: Base-Base interactions energy: -220.723 where: short stacking energy: -85.079 Base-Backbone interact. energy: -0.262 local terms energy: -96.616692 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -211.948685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.948685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.948685 (E_RNA) where: Base-Base interactions energy: -139.855 where: short stacking energy: -75.582 Base-Backbone interact. energy: 3.251 local terms energy: -75.344364 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -110.605472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.605472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.605472 (E_RNA) where: Base-Base interactions energy: -40.775 where: short stacking energy: -28.223 Base-Backbone interact. energy: -0.337 local terms energy: -69.493683 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -105.910080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.910080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.910080 (E_RNA) where: Base-Base interactions energy: -42.938 where: short stacking energy: -23.863 Base-Backbone interact. energy: -0.487 local terms energy: -62.484622 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: 3.571 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -394.638437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.638437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.638437 (E_RNA) where: Base-Base interactions energy: -263.081 where: short stacking energy: -118.330 Base-Backbone interact. energy: -0.039 local terms energy: -131.517973 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -36.048 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: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -389.582988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.582988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.582988 (E_RNA) where: Base-Base interactions energy: -272.915 where: short stacking energy: -126.862 Base-Backbone interact. energy: -0.788 local terms energy: -115.880138 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -20.859 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -374.353268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.353268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.353268 (E_RNA) where: Base-Base interactions energy: -260.316 where: short stacking energy: -111.327 Base-Backbone interact. energy: -1.610 local terms energy: -112.427040 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -31.595 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: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -374.105049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.105049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.105049 (E_RNA) where: Base-Base interactions energy: -251.285 where: short stacking energy: -108.752 Base-Backbone interact. energy: -1.707 local terms energy: -121.113180 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -313.793245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.793245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.793245 (E_RNA) where: Base-Base interactions energy: -209.068 where: short stacking energy: -90.698 Base-Backbone interact. energy: -1.052 local terms energy: -103.673680 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -334.350158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.350158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.350158 (E_RNA) where: Base-Base interactions energy: -230.200 where: short stacking energy: -93.495 Base-Backbone interact. energy: -0.033 local terms energy: -104.116906 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -261.452163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.452163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.452163 (E_RNA) where: Base-Base interactions energy: -165.738 where: short stacking energy: -73.821 Base-Backbone interact. energy: 2.398 local terms energy: -98.111774 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -223.196528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.196528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.196528 (E_RNA) where: Base-Base interactions energy: -136.959 where: short stacking energy: -56.477 Base-Backbone interact. energy: 1.238 local terms energy: -87.475778 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -103.407014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.407014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.407014 (E_RNA) where: Base-Base interactions energy: -32.132 where: short stacking energy: -26.924 Base-Backbone interact. energy: -1.233 local terms energy: -70.041626 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -3.346 tors. eta vs tors. theta energy: 0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -108.654238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.654238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.654238 (E_RNA) where: Base-Base interactions energy: -37.963 where: short stacking energy: -30.572 Base-Backbone interact. energy: -0.312 local terms energy: -70.379278 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -391.171616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.171616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.171616 (E_RNA) where: Base-Base interactions energy: -266.499 where: short stacking energy: -120.031 Base-Backbone interact. energy: -0.022 local terms energy: -124.650491 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -391.951581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.951581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.951581 (E_RNA) where: Base-Base interactions energy: -266.550 where: short stacking energy: -117.876 Base-Backbone interact. energy: -0.015 local terms energy: -125.385691 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -36.678 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: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -373.200087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.200087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.200087 (E_RNA) where: Base-Base interactions energy: -248.006 where: short stacking energy: -106.306 Base-Backbone interact. energy: 0.141 local terms energy: -125.335116 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -376.522970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.522970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.522970 (E_RNA) where: Base-Base interactions energy: -256.619 where: short stacking energy: -110.481 Base-Backbone interact. energy: -1.208 local terms energy: -118.695598 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -307.598092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.598092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.598092 (E_RNA) where: Base-Base interactions energy: -207.605 where: short stacking energy: -89.775 Base-Backbone interact. energy: -0.087 local terms energy: -99.905397 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -16.434 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: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -303.833131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.833131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.833131 (E_RNA) where: Base-Base interactions energy: -197.890 where: short stacking energy: -89.785 Base-Backbone interact. energy: 0.620 local terms energy: -106.563406 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -23.491 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: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -260.552976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.552976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.552976 (E_RNA) where: Base-Base interactions energy: -171.729 where: short stacking energy: -73.047 Base-Backbone interact. energy: -0.240 local terms energy: -88.583428 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -233.250150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.250150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.250150 (E_RNA) where: Base-Base interactions energy: -148.311 where: short stacking energy: -69.399 Base-Backbone interact. energy: 0.854 local terms energy: -85.793481 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -3.617 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -108.794615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.794615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.794615 (E_RNA) where: Base-Base interactions energy: -43.486 where: short stacking energy: -28.172 Base-Backbone interact. energy: 0.566 local terms energy: -65.874021 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: 0.700 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: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -102.237492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.237492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.237492 (E_RNA) where: Base-Base interactions energy: -30.104 where: short stacking energy: -28.387 Base-Backbone interact. energy: -0.380 local terms energy: -71.753302 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: 1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -381.374705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.374705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.374705 (E_RNA) where: Base-Base interactions energy: -257.516 where: short stacking energy: -114.764 Base-Backbone interact. energy: -0.028 local terms energy: -123.830848 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -36.535 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: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -389.091210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.091210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.091210 (E_RNA) where: Base-Base interactions energy: -263.009 where: short stacking energy: -116.379 Base-Backbone interact. energy: 2.348 local terms energy: -128.430245 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -379.513423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.513423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.513423 (E_RNA) where: Base-Base interactions energy: -253.334 where: short stacking energy: -111.910 Base-Backbone interact. energy: -0.002 local terms energy: -126.177177 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -20.652 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: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -361.049203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.049203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.049203 (E_RNA) where: Base-Base interactions energy: -247.144 where: short stacking energy: -114.690 Base-Backbone interact. energy: -0.001 local terms energy: -113.904271 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -330.638481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.638481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.638481 (E_RNA) where: Base-Base interactions energy: -233.490 where: short stacking energy: -91.222 Base-Backbone interact. energy: -0.039 local terms energy: -97.109447 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -320.630468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.630468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.630468 (E_RNA) where: Base-Base interactions energy: -215.919 where: short stacking energy: -88.543 Base-Backbone interact. energy: -0.078 local terms energy: -104.633996 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -11.222 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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -286.846257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.846257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.846257 (E_RNA) where: Base-Base interactions energy: -199.420 where: short stacking energy: -87.559 Base-Backbone interact. energy: -0.959 local terms energy: -86.467251 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -226.404402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.404402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.404402 (E_RNA) where: Base-Base interactions energy: -149.835 where: short stacking energy: -57.993 Base-Backbone interact. energy: -0.221 local terms energy: -76.348308 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -10.390 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: 345 Temperature: 1.300000 Total energy: -129.282560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.282560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.282560 (E_RNA) where: Base-Base interactions energy: -68.429 where: short stacking energy: -55.090 Base-Backbone interact. energy: -0.313 local terms energy: -60.540377 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -10.214 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -112.469339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.469339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.469339 (E_RNA) where: Base-Base interactions energy: -39.700 where: short stacking energy: -39.700 Base-Backbone interact. energy: -0.140 local terms energy: -72.629155 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -402.485211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.485211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.485211 (E_RNA) where: Base-Base interactions energy: -273.334 where: short stacking energy: -124.728 Base-Backbone interact. energy: 0.938 local terms energy: -130.089263 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -20.968 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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -387.093797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.093797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.093797 (E_RNA) where: Base-Base interactions energy: -264.283 where: short stacking energy: -113.295 Base-Backbone interact. energy: -0.002 local terms energy: -122.808657 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -383.100363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.100363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.100363 (E_RNA) where: Base-Base interactions energy: -260.284 where: short stacking energy: -117.409 Base-Backbone interact. energy: -0.003 local terms energy: -122.813491 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -31.568 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: 346 Temperature: 1.050000 Total energy: -357.142052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.142052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.142052 (E_RNA) where: Base-Base interactions energy: -241.198 where: short stacking energy: -104.195 Base-Backbone interact. energy: -0.080 local terms energy: -115.864335 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -29.985 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -361.001110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.001110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.001110 (E_RNA) where: Base-Base interactions energy: -256.841 where: short stacking energy: -102.081 Base-Backbone interact. energy: 0.981 local terms energy: -105.140231 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -303.199074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.199074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.199074 (E_RNA) where: Base-Base interactions energy: -197.870 where: short stacking energy: -81.657 Base-Backbone interact. energy: -0.606 local terms energy: -104.722895 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -304.898481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.898481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.898481 (E_RNA) where: Base-Base interactions energy: -214.183 where: short stacking energy: -92.715 Base-Backbone interact. energy: -0.112 local terms energy: -90.603912 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -25.897 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: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -211.334176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.334176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.334176 (E_RNA) where: Base-Base interactions energy: -127.633 where: short stacking energy: -57.994 Base-Backbone interact. energy: -1.057 local terms energy: -82.643610 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -114.450983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.450983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.450983 (E_RNA) where: Base-Base interactions energy: -43.231 where: short stacking energy: -41.890 Base-Backbone interact. energy: -0.330 local terms energy: -70.889892 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -103.997068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.997068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.997068 (E_RNA) where: Base-Base interactions energy: -27.818 where: short stacking energy: -23.334 Base-Backbone interact. energy: -0.256 local terms energy: -75.923260 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: 8.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -399.098494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.098494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.098494 (E_RNA) where: Base-Base interactions energy: -273.339 where: short stacking energy: -125.443 Base-Backbone interact. energy: -2.041 local terms energy: -123.718163 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -15.361 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: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -387.846960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.846960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.846960 (E_RNA) where: Base-Base interactions energy: -264.081 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.004 local terms energy: -123.761820 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -374.235797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.235797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.235797 (E_RNA) where: Base-Base interactions energy: -257.947 where: short stacking energy: -115.336 Base-Backbone interact. energy: -0.612 local terms energy: -115.676603 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -356.789453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.789453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.789453 (E_RNA) where: Base-Base interactions energy: -249.818 where: short stacking energy: -105.150 Base-Backbone interact. energy: -1.385 local terms energy: -105.586692 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -363.480219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.480219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.480219 (E_RNA) where: Base-Base interactions energy: -238.084 where: short stacking energy: -104.386 Base-Backbone interact. energy: -0.151 local terms energy: -125.245787 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -34.721 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -317.427571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.427571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.427571 (E_RNA) where: Base-Base interactions energy: -217.439 where: short stacking energy: -92.768 Base-Backbone interact. energy: -0.143 local terms energy: -99.845334 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -303.980283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.980283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.980283 (E_RNA) where: Base-Base interactions energy: -204.095 where: short stacking energy: -84.356 Base-Backbone interact. energy: -0.570 local terms energy: -99.315743 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -21.778 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: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -133.945840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.945840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.945840 (E_RNA) where: Base-Base interactions energy: -55.707 where: short stacking energy: -52.924 Base-Backbone interact. energy: -0.046 local terms energy: -78.192437 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -215.376648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.376648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.376648 (E_RNA) where: Base-Base interactions energy: -147.851 where: short stacking energy: -61.439 Base-Backbone interact. energy: 1.150 local terms energy: -68.675307 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -104.729660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.729660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.729660 (E_RNA) where: Base-Base interactions energy: -48.503 where: short stacking energy: -40.047 Base-Backbone interact. energy: 0.965 local terms energy: -57.190875 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -7.693 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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -394.541563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.541563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.541563 (E_RNA) where: Base-Base interactions energy: -264.666 where: short stacking energy: -117.574 Base-Backbone interact. energy: -0.003 local terms energy: -129.872374 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -38.357 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: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -376.644358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.644358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.644358 (E_RNA) where: Base-Base interactions energy: -250.270 where: short stacking energy: -105.544 Base-Backbone interact. energy: -0.061 local terms energy: -126.313522 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -32.678 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: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -348.648814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.648814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.648814 (E_RNA) where: Base-Base interactions energy: -234.785 where: short stacking energy: -99.128 Base-Backbone interact. energy: -0.578 local terms energy: -113.285823 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -363.841008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.841008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.841008 (E_RNA) where: Base-Base interactions energy: -250.095 where: short stacking energy: -116.827 Base-Backbone interact. energy: -1.869 local terms energy: -111.876329 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -14.758 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: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -368.042607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.042607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.042607 (E_RNA) where: Base-Base interactions energy: -252.360 where: short stacking energy: -104.708 Base-Backbone interact. energy: -0.683 local terms energy: -114.999346 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -34.016 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: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -321.258275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.258275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.258275 (E_RNA) where: Base-Base interactions energy: -214.621 where: short stacking energy: -89.165 Base-Backbone interact. energy: -0.445 local terms energy: -106.192885 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -314.642994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.642994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.642994 (E_RNA) where: Base-Base interactions energy: -220.558 where: short stacking energy: -83.366 Base-Backbone interact. energy: 0.788 local terms energy: -94.872461 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -133.880724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.880724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.880724 (E_RNA) where: Base-Base interactions energy: -45.539 where: short stacking energy: -39.339 Base-Backbone interact. energy: -0.654 local terms energy: -87.687895 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -11.507 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: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -196.388170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.388170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.388170 (E_RNA) where: Base-Base interactions energy: -110.464 where: short stacking energy: -57.660 Base-Backbone interact. energy: -0.934 local terms energy: -84.990345 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -111.378289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.378289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.378289 (E_RNA) where: Base-Base interactions energy: -33.692 where: short stacking energy: -33.519 Base-Backbone interact. energy: 0.700 local terms energy: -78.385957 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -5.767 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: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -388.049535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.049535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.049535 (E_RNA) where: Base-Base interactions energy: -262.662 where: short stacking energy: -121.850 Base-Backbone interact. energy: -0.280 local terms energy: -125.107817 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -354.441111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.441111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.441111 (E_RNA) where: Base-Base interactions energy: -240.487 where: short stacking energy: -101.029 Base-Backbone interact. energy: 2.001 local terms energy: -115.955190 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -382.330921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.330921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.330921 (E_RNA) where: Base-Base interactions energy: -262.193 where: short stacking energy: -119.812 Base-Backbone interact. energy: -0.003 local terms energy: -120.135109 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -375.223076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.223076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.223076 (E_RNA) where: Base-Base interactions energy: -253.799 where: short stacking energy: -120.488 Base-Backbone interact. energy: -0.526 local terms energy: -120.897727 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -366.648604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.648604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.648604 (E_RNA) where: Base-Base interactions energy: -245.055 where: short stacking energy: -106.418 Base-Backbone interact. energy: -0.009 local terms energy: -121.584936 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -315.007854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.007854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.007854 (E_RNA) where: Base-Base interactions energy: -213.015 where: short stacking energy: -79.302 Base-Backbone interact. energy: -0.107 local terms energy: -101.885912 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -315.670480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.670480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.670480 (E_RNA) where: Base-Base interactions energy: -204.587 where: short stacking energy: -82.631 Base-Backbone interact. energy: -0.994 local terms energy: -110.089148 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -26.625 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -217.968317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.968317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.968317 (E_RNA) where: Base-Base interactions energy: -143.259 where: short stacking energy: -58.975 Base-Backbone interact. energy: -0.479 local terms energy: -74.229691 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -8.893 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: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -116.536565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.536565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.536565 (E_RNA) where: Base-Base interactions energy: -46.666 where: short stacking energy: -43.338 Base-Backbone interact. energy: -0.197 local terms energy: -69.673546 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -10.075 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -115.111029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.111029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.111029 (E_RNA) where: Base-Base interactions energy: -43.146 where: short stacking energy: -43.146 Base-Backbone interact. energy: -0.809 local terms energy: -71.156171 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -364.361477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.361477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.361477 (E_RNA) where: Base-Base interactions energy: -237.636 where: short stacking energy: -109.653 Base-Backbone interact. energy: -0.092 local terms energy: -126.633455 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -369.983173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.983173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.983173 (E_RNA) where: Base-Base interactions energy: -255.871 where: short stacking energy: -106.703 Base-Backbone interact. energy: 0.026 local terms energy: -114.138164 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -380.608132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.608132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.608132 (E_RNA) where: Base-Base interactions energy: -254.353 where: short stacking energy: -114.374 Base-Backbone interact. energy: -0.057 local terms energy: -126.198352 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -38.063 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: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -364.313577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.313577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.313577 (E_RNA) where: Base-Base interactions energy: -248.087 where: short stacking energy: -107.462 Base-Backbone interact. energy: -0.002 local terms energy: -116.224891 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -13.981 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: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -322.545531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.545531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.545531 (E_RNA) where: Base-Base interactions energy: -219.920 where: short stacking energy: -83.731 Base-Backbone interact. energy: -0.098 local terms energy: -102.528001 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -20.927 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: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -361.016151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.016151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.016151 (E_RNA) where: Base-Base interactions energy: -248.948 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.010 local terms energy: -112.058689 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -31.728 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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -293.300760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.300760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.300760 (E_RNA) where: Base-Base interactions energy: -202.223 where: short stacking energy: -84.019 Base-Backbone interact. energy: -0.849 local terms energy: -90.228393 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -273.035284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.035284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.035284 (E_RNA) where: Base-Base interactions energy: -186.932 where: short stacking energy: -70.493 Base-Backbone interact. energy: -0.697 local terms energy: -85.407118 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -177.563834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.563834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.563834 (E_RNA) where: Base-Base interactions energy: -108.703 where: short stacking energy: -56.144 Base-Backbone interact. energy: -0.199 local terms energy: -68.661705 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -116.545308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.545308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.545308 (E_RNA) where: Base-Base interactions energy: -52.966 where: short stacking energy: -36.210 Base-Backbone interact. energy: -2.013 local terms energy: -61.566043 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -363.904226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.904226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.904226 (E_RNA) where: Base-Base interactions energy: -248.208 where: short stacking energy: -107.954 Base-Backbone interact. energy: -0.192 local terms energy: -115.504232 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -381.006363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.006363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.006363 (E_RNA) where: Base-Base interactions energy: -255.046 where: short stacking energy: -114.749 Base-Backbone interact. energy: -0.825 local terms energy: -125.136102 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -38.047 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: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -381.247600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.247600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.247600 (E_RNA) where: Base-Base interactions energy: -265.861 where: short stacking energy: -114.782 Base-Backbone interact. energy: -0.187 local terms energy: -115.199376 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -38.463 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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -366.100324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.100324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.100324 (E_RNA) where: Base-Base interactions energy: -249.641 where: short stacking energy: -111.964 Base-Backbone interact. energy: 0.113 local terms energy: -116.571974 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -315.173959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.173959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.173959 (E_RNA) where: Base-Base interactions energy: -213.279 where: short stacking energy: -78.580 Base-Backbone interact. energy: -0.705 local terms energy: -101.189105 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -355.664984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.664984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.664984 (E_RNA) where: Base-Base interactions energy: -250.299 where: short stacking energy: -106.396 Base-Backbone interact. energy: -0.145 local terms energy: -105.220968 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -29.097 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: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -295.952971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.952971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.952971 (E_RNA) where: Base-Base interactions energy: -203.546 where: short stacking energy: -79.802 Base-Backbone interact. energy: -1.187 local terms energy: -91.220496 where: bonds (distance) C4'-P energy: -9.640 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -313.555844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.555844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.555844 (E_RNA) where: Base-Base interactions energy: -212.043 where: short stacking energy: -101.329 Base-Backbone interact. energy: -0.026 local terms energy: -101.487011 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -193.450803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.450803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.450803 (E_RNA) where: Base-Base interactions energy: -121.458 where: short stacking energy: -55.667 Base-Backbone interact. energy: -0.501 local terms energy: -71.492103 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -116.517726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.517726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.517726 (E_RNA) where: Base-Base interactions energy: -37.809 where: short stacking energy: -23.092 Base-Backbone interact. energy: -0.989 local terms energy: -77.720143 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -399.491669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.491669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.491669 (E_RNA) where: Base-Base interactions energy: -272.208 where: short stacking energy: -129.473 Base-Backbone interact. energy: -0.066 local terms energy: -127.218410 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -355.531771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.531771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.531771 (E_RNA) where: Base-Base interactions energy: -239.565 where: short stacking energy: -111.111 Base-Backbone interact. energy: -0.031 local terms energy: -115.934938 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -384.120782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.120782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.120782 (E_RNA) where: Base-Base interactions energy: -261.116 where: short stacking energy: -111.908 Base-Backbone interact. energy: -0.004 local terms energy: -123.000606 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -367.943307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.943307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.943307 (E_RNA) where: Base-Base interactions energy: -244.612 where: short stacking energy: -109.275 Base-Backbone interact. energy: -0.123 local terms energy: -123.208123 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -351.446955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.446955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.446955 (E_RNA) where: Base-Base interactions energy: -239.960 where: short stacking energy: -101.732 Base-Backbone interact. energy: -0.105 local terms energy: -111.382238 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -317.911655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.911655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.911655 (E_RNA) where: Base-Base interactions energy: -214.871 where: short stacking energy: -81.281 Base-Backbone interact. energy: -0.176 local terms energy: -102.863973 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -307.642376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.642376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.642376 (E_RNA) where: Base-Base interactions energy: -206.456 where: short stacking energy: -89.389 Base-Backbone interact. energy: -0.409 local terms energy: -100.777435 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -286.896172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.896172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.896172 (E_RNA) where: Base-Base interactions energy: -196.777 where: short stacking energy: -82.705 Base-Backbone interact. energy: -0.434 local terms energy: -89.685413 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -224.900294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.900294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.900294 (E_RNA) where: Base-Base interactions energy: -149.948 where: short stacking energy: -72.431 Base-Backbone interact. energy: 0.202 local terms energy: -75.154238 where: bonds (distance) C4'-P energy: -7.972 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -12.023 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: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -108.131104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.131104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.131104 (E_RNA) where: Base-Base interactions energy: -30.269 where: short stacking energy: -25.648 Base-Backbone interact. energy: -1.255 local terms energy: -76.607524 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -9.820 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: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -394.846826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.846826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.846826 (E_RNA) where: Base-Base interactions energy: -276.006 where: short stacking energy: -123.374 Base-Backbone interact. energy: -0.038 local terms energy: -118.802844 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -14.187 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: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -384.233351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.233351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.233351 (E_RNA) where: Base-Base interactions energy: -256.845 where: short stacking energy: -116.474 Base-Backbone interact. energy: -0.043 local terms energy: -127.345126 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -38.805 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: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -349.250997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.250997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.250997 (E_RNA) where: Base-Base interactions energy: -232.594 where: short stacking energy: -100.625 Base-Backbone interact. energy: -0.374 local terms energy: -116.283449 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -366.417740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.417740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.417740 (E_RNA) where: Base-Base interactions energy: -252.917 where: short stacking energy: -112.615 Base-Backbone interact. energy: -0.249 local terms energy: -113.250893 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -20.735 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: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -362.056718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.056718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.056718 (E_RNA) where: Base-Base interactions energy: -248.426 where: short stacking energy: -110.471 Base-Backbone interact. energy: -0.030 local terms energy: -113.600954 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -20.446 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: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -304.832545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.832545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.832545 (E_RNA) where: Base-Base interactions energy: -207.821 where: short stacking energy: -86.462 Base-Backbone interact. energy: -1.006 local terms energy: -96.005463 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -319.787671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.787671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.787671 (E_RNA) where: Base-Base interactions energy: -222.507 where: short stacking energy: -89.592 Base-Backbone interact. energy: -0.393 local terms energy: -96.887969 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -12.168 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: 353 Temperature: 1.250000 Total energy: -220.505772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.505772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.505772 (E_RNA) where: Base-Base interactions energy: -129.800 where: short stacking energy: -56.249 Base-Backbone interact. energy: 0.596 local terms energy: -91.301437 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -262.282906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.282906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.282906 (E_RNA) where: Base-Base interactions energy: -175.654 where: short stacking energy: -76.164 Base-Backbone interact. energy: -0.468 local terms energy: -86.160175 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -113.258578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.258578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.258578 (E_RNA) where: Base-Base interactions energy: -44.783 where: short stacking energy: -39.106 Base-Backbone interact. energy: 3.294 local terms energy: -71.769485 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -7.980 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: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -399.330474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.330474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.330474 (E_RNA) where: Base-Base interactions energy: -272.757 where: short stacking energy: -127.707 Base-Backbone interact. energy: -1.431 local terms energy: -125.142523 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -385.727378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.727378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.727378 (E_RNA) where: Base-Base interactions energy: -265.153 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.047 local terms energy: -120.528189 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -362.064308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.064308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.064308 (E_RNA) where: Base-Base interactions energy: -241.696 where: short stacking energy: -109.118 Base-Backbone interact. energy: -0.324 local terms energy: -120.044799 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -34.780 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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -336.003600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.003600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.003600 (E_RNA) where: Base-Base interactions energy: -228.047 where: short stacking energy: -99.356 Base-Backbone interact. energy: -0.059 local terms energy: -107.897293 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -364.226805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.226805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.226805 (E_RNA) where: Base-Base interactions energy: -241.942 where: short stacking energy: -106.715 Base-Backbone interact. energy: -0.096 local terms energy: -122.188972 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -16.165 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: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -294.691002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.691002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.691002 (E_RNA) where: Base-Base interactions energy: -197.202 where: short stacking energy: -80.561 Base-Backbone interact. energy: 0.517 local terms energy: -98.005479 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -306.824959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.824959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.824959 (E_RNA) where: Base-Base interactions energy: -198.511 where: short stacking energy: -89.657 Base-Backbone interact. energy: -0.038 local terms energy: -108.275761 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -30.411 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: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -219.536668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.536668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.536668 (E_RNA) where: Base-Base interactions energy: -134.885 where: short stacking energy: -67.668 Base-Backbone interact. energy: -0.382 local terms energy: -84.268862 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -11.591 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -250.140419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.140419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.140419 (E_RNA) where: Base-Base interactions energy: -158.063 where: short stacking energy: -60.474 Base-Backbone interact. energy: -0.681 local terms energy: -91.397047 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -17.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -106.483655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.483655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.483655 (E_RNA) where: Base-Base interactions energy: -31.678 where: short stacking energy: -29.897 Base-Backbone interact. energy: -0.362 local terms energy: -74.443085 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -11.519 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: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -397.163043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.163043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.163043 (E_RNA) where: Base-Base interactions energy: -268.811 where: short stacking energy: -118.165 Base-Backbone interact. energy: -0.018 local terms energy: -128.334401 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -37.938 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: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -382.796090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.796090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.796090 (E_RNA) where: Base-Base interactions energy: -258.236 where: short stacking energy: -110.272 Base-Backbone interact. energy: -0.101 local terms energy: -124.459440 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -383.979010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.979010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.979010 (E_RNA) where: Base-Base interactions energy: -252.161 where: short stacking energy: -112.455 Base-Backbone interact. energy: -0.113 local terms energy: -131.704851 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -366.183005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.183005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.183005 (E_RNA) where: Base-Base interactions energy: -247.724 where: short stacking energy: -111.578 Base-Backbone interact. energy: -0.429 local terms energy: -118.030683 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -36.384 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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -332.242471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.242471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.242471 (E_RNA) where: Base-Base interactions energy: -218.557 where: short stacking energy: -89.267 Base-Backbone interact. energy: -1.675 local terms energy: -112.010107 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -309.757809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.757809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.757809 (E_RNA) where: Base-Base interactions energy: -213.634 where: short stacking energy: -90.703 Base-Backbone interact. energy: -0.149 local terms energy: -95.974465 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -295.562298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.562298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.562298 (E_RNA) where: Base-Base interactions energy: -208.132 where: short stacking energy: -73.910 Base-Backbone interact. energy: -0.638 local terms energy: -86.791735 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -222.908976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.908976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.908976 (E_RNA) where: Base-Base interactions energy: -135.995 where: short stacking energy: -66.971 Base-Backbone interact. energy: -0.543 local terms energy: -86.371200 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -13.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -192.413194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.413194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.413194 (E_RNA) where: Base-Base interactions energy: -116.333 where: short stacking energy: -40.977 Base-Backbone interact. energy: -1.401 local terms energy: -74.679220 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -6.353 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: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -118.188579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.188579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.188579 (E_RNA) where: Base-Base interactions energy: -53.843 where: short stacking energy: -41.930 Base-Backbone interact. energy: -0.177 local terms energy: -64.168656 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -13.167 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: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -389.439847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.439847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.439847 (E_RNA) where: Base-Base interactions energy: -266.971 where: short stacking energy: -116.010 Base-Backbone interact. energy: -0.090 local terms energy: -122.378333 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -36.470 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -397.456102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.456102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.456102 (E_RNA) where: Base-Base interactions energy: -265.321 where: short stacking energy: -116.302 Base-Backbone interact. energy: -0.000 local terms energy: -132.135001 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -37.026 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: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -381.919061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.919061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.919061 (E_RNA) where: Base-Base interactions energy: -250.669 where: short stacking energy: -118.500 Base-Backbone interact. energy: -0.002 local terms energy: -131.248348 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -20.159 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -367.033324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.033324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.033324 (E_RNA) where: Base-Base interactions energy: -267.183 where: short stacking energy: -122.210 Base-Backbone interact. energy: -0.047 local terms energy: -99.803358 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -32.715 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: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -316.284202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.284202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.284202 (E_RNA) where: Base-Base interactions energy: -212.568 where: short stacking energy: -85.069 Base-Backbone interact. energy: -0.126 local terms energy: -103.590378 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -313.240781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.240781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.240781 (E_RNA) where: Base-Base interactions energy: -216.478 where: short stacking energy: -81.131 Base-Backbone interact. energy: -0.200 local terms energy: -96.563397 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -23.073 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: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -303.794964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.794964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.794964 (E_RNA) where: Base-Base interactions energy: -220.307 where: short stacking energy: -92.485 Base-Backbone interact. energy: -0.277 local terms energy: -83.210933 where: bonds (distance) C4'-P energy: -6.319 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -282.883283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.883283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.883283 (E_RNA) where: Base-Base interactions energy: -181.207 where: short stacking energy: -84.871 Base-Backbone interact. energy: -0.331 local terms energy: -101.344924 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -23.273 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: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -247.603901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.603901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.603901 (E_RNA) where: Base-Base interactions energy: -155.662 where: short stacking energy: -72.887 Base-Backbone interact. energy: -0.861 local terms energy: -91.080169 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -122.083986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.083986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.083986 (E_RNA) where: Base-Base interactions energy: -45.688 where: short stacking energy: -45.289 Base-Backbone interact. energy: 0.081 local terms energy: -76.477066 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -8.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -381.240624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.240624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.240624 (E_RNA) where: Base-Base interactions energy: -258.546 where: short stacking energy: -111.078 Base-Backbone interact. energy: -0.008 local terms energy: -122.686949 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -16.832 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: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -374.156908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.156908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.156908 (E_RNA) where: Base-Base interactions energy: -252.016 where: short stacking energy: -112.210 Base-Backbone interact. energy: 0.256 local terms energy: -122.396797 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -380.123306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.123306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.123306 (E_RNA) where: Base-Base interactions energy: -253.682 where: short stacking energy: -111.041 Base-Backbone interact. energy: -0.239 local terms energy: -126.202315 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -39.483 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: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -355.290676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.290676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.290676 (E_RNA) where: Base-Base interactions energy: -241.943 where: short stacking energy: -107.267 Base-Backbone interact. energy: -0.285 local terms energy: -113.062265 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -319.335562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.335562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.335562 (E_RNA) where: Base-Base interactions energy: -216.790 where: short stacking energy: -95.658 Base-Backbone interact. energy: -0.361 local terms energy: -102.185011 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -308.731831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.731831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.731831 (E_RNA) where: Base-Base interactions energy: -207.483 where: short stacking energy: -85.426 Base-Backbone interact. energy: -0.335 local terms energy: -100.913533 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -306.415955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.415955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.415955 (E_RNA) where: Base-Base interactions energy: -205.928 where: short stacking energy: -90.334 Base-Backbone interact. energy: -0.438 local terms energy: -100.050171 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -298.359572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.359572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.359572 (E_RNA) where: Base-Base interactions energy: -205.058 where: short stacking energy: -79.127 Base-Backbone interact. energy: 0.219 local terms energy: -93.520855 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -18.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -220.306324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.306324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.306324 (E_RNA) where: Base-Base interactions energy: -137.839 where: short stacking energy: -62.752 Base-Backbone interact. energy: -0.323 local terms energy: -82.143934 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -13.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -110.328042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.328042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.328042 (E_RNA) where: Base-Base interactions energy: -45.107 where: short stacking energy: -36.263 Base-Backbone interact. energy: -0.077 local terms energy: -65.144918 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: 0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -397.915780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.915780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.915780 (E_RNA) where: Base-Base interactions energy: -262.547 where: short stacking energy: -119.801 Base-Backbone interact. energy: -0.230 local terms energy: -135.138348 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -385.304346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.304346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.304346 (E_RNA) where: Base-Base interactions energy: -257.489 where: short stacking energy: -122.190 Base-Backbone interact. energy: -0.680 local terms energy: -127.135089 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -382.970684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.970684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.970684 (E_RNA) where: Base-Base interactions energy: -256.470 where: short stacking energy: -122.370 Base-Backbone interact. energy: -0.482 local terms energy: -126.018451 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -364.508334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.508334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.508334 (E_RNA) where: Base-Base interactions energy: -245.090 where: short stacking energy: -108.368 Base-Backbone interact. energy: -0.118 local terms energy: -119.300249 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -307.915022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.915022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.915022 (E_RNA) where: Base-Base interactions energy: -216.766 where: short stacking energy: -94.384 Base-Backbone interact. energy: -0.049 local terms energy: -91.099649 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -303.374260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.374260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.374260 (E_RNA) where: Base-Base interactions energy: -206.791 where: short stacking energy: -84.523 Base-Backbone interact. energy: 0.418 local terms energy: -97.001744 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -310.480377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.480377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.480377 (E_RNA) where: Base-Base interactions energy: -204.939 where: short stacking energy: -89.057 Base-Backbone interact. energy: -0.105 local terms energy: -105.436510 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -24.594 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: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -296.410425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.410425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.410425 (E_RNA) where: Base-Base interactions energy: -208.202 where: short stacking energy: -82.762 Base-Backbone interact. energy: -0.082 local terms energy: -88.126437 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -12.267 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: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -237.436356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.436356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.436356 (E_RNA) where: Base-Base interactions energy: -155.378 where: short stacking energy: -69.066 Base-Backbone interact. energy: -0.830 local terms energy: -81.229040 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -10.406 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: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -114.965184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.965184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.965184 (E_RNA) where: Base-Base interactions energy: -41.590 where: short stacking energy: -39.592 Base-Backbone interact. energy: -0.456 local terms energy: -72.918486 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -389.756442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.756442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.756442 (E_RNA) where: Base-Base interactions energy: -266.390 where: short stacking energy: -116.214 Base-Backbone interact. energy: -0.172 local terms energy: -123.194512 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -394.234140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.234140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.234140 (E_RNA) where: Base-Base interactions energy: -262.795 where: short stacking energy: -121.833 Base-Backbone interact. energy: -0.011 local terms energy: -131.428041 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -37.415 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: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -378.756269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.756269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.756269 (E_RNA) where: Base-Base interactions energy: -253.082 where: short stacking energy: -119.459 Base-Backbone interact. energy: -0.605 local terms energy: -125.069435 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -36.587 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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -369.431725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.431725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.431725 (E_RNA) where: Base-Base interactions energy: -249.650 where: short stacking energy: -109.622 Base-Backbone interact. energy: -0.260 local terms energy: -119.521695 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -327.914000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.914000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.914000 (E_RNA) where: Base-Base interactions energy: -224.452 where: short stacking energy: -92.812 Base-Backbone interact. energy: 0.846 local terms energy: -104.308936 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -340.290870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.290870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.290870 (E_RNA) where: Base-Base interactions energy: -232.534 where: short stacking energy: -103.456 Base-Backbone interact. energy: 0.090 local terms energy: -107.846845 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -31.775 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: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -307.786708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.786708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.786708 (E_RNA) where: Base-Base interactions energy: -203.341 where: short stacking energy: -81.917 Base-Backbone interact. energy: -0.829 local terms energy: -103.616440 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -25.973 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: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -287.937186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.937186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.937186 (E_RNA) where: Base-Base interactions energy: -192.702 where: short stacking energy: -79.081 Base-Backbone interact. energy: 5.197 local terms energy: -100.431952 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -11.907 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: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -233.047478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.047478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.047478 (E_RNA) where: Base-Base interactions energy: -143.705 where: short stacking energy: -55.825 Base-Backbone interact. energy: -0.812 local terms energy: -88.530335 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -13.057 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: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -103.763642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.763642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.763642 (E_RNA) where: Base-Base interactions energy: -35.919 where: short stacking energy: -35.755 Base-Backbone interact. energy: 5.936 local terms energy: -73.780599 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -8.599 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -390.546603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.546603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.546603 (E_RNA) where: Base-Base interactions energy: -264.689 where: short stacking energy: -117.060 Base-Backbone interact. energy: -0.049 local terms energy: -125.808672 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -38.188 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: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -380.312751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.312751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.312751 (E_RNA) where: Base-Base interactions energy: -263.618 where: short stacking energy: -120.519 Base-Backbone interact. energy: -0.056 local terms energy: -116.638674 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -17.821 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: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -375.727747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.727747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.727747 (E_RNA) where: Base-Base interactions energy: -257.755 where: short stacking energy: -112.777 Base-Backbone interact. energy: -0.216 local terms energy: -117.756546 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -364.338938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.338938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.338938 (E_RNA) where: Base-Base interactions energy: -250.817 where: short stacking energy: -102.102 Base-Backbone interact. energy: -0.627 local terms energy: -112.895363 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -359.817331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.817331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.817331 (E_RNA) where: Base-Base interactions energy: -244.165 where: short stacking energy: -108.340 Base-Backbone interact. energy: -0.726 local terms energy: -114.926004 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -325.347082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.347082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.347082 (E_RNA) where: Base-Base interactions energy: -220.384 where: short stacking energy: -92.653 Base-Backbone interact. energy: 0.201 local terms energy: -105.164537 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -14.223 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: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -304.595359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.595359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.595359 (E_RNA) where: Base-Base interactions energy: -208.326 where: short stacking energy: -81.979 Base-Backbone interact. energy: -0.195 local terms energy: -96.074274 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -293.209994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.209994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.209994 (E_RNA) where: Base-Base interactions energy: -195.728 where: short stacking energy: -89.979 Base-Backbone interact. energy: -1.802 local terms energy: -95.679649 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -27.033 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: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -226.634755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.634755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.634755 (E_RNA) where: Base-Base interactions energy: -139.606 where: short stacking energy: -63.673 Base-Backbone interact. energy: 1.364 local terms energy: -88.392813 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -106.330877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.330877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.330877 (E_RNA) where: Base-Base interactions energy: -36.557 where: short stacking energy: -31.365 Base-Backbone interact. energy: -0.151 local terms energy: -69.622944 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -381.416895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.416895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.416895 (E_RNA) where: Base-Base interactions energy: -258.655 where: short stacking energy: -110.480 Base-Backbone interact. energy: -0.007 local terms energy: -122.754782 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -387.202344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.202344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.202344 (E_RNA) where: Base-Base interactions energy: -267.511 where: short stacking energy: -117.397 Base-Backbone interact. energy: 1.223 local terms energy: -120.914562 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -375.696873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.696873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.696873 (E_RNA) where: Base-Base interactions energy: -264.446 where: short stacking energy: -114.146 Base-Backbone interact. energy: -0.827 local terms energy: -110.423602 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -371.052689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.052689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.052689 (E_RNA) where: Base-Base interactions energy: -246.504 where: short stacking energy: -113.288 Base-Backbone interact. energy: -0.015 local terms energy: -124.533355 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -357.996993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.996993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.996993 (E_RNA) where: Base-Base interactions energy: -251.357 where: short stacking energy: -109.430 Base-Backbone interact. energy: -0.005 local terms energy: -106.634468 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -301.682873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.682873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.682873 (E_RNA) where: Base-Base interactions energy: -211.370 where: short stacking energy: -89.152 Base-Backbone interact. energy: 0.717 local terms energy: -91.030435 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -19.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -312.157971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.157971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.157971 (E_RNA) where: Base-Base interactions energy: -203.413 where: short stacking energy: -76.370 Base-Backbone interact. energy: -0.172 local terms energy: -108.572642 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -26.753 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: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -237.104161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.104161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.104161 (E_RNA) where: Base-Base interactions energy: -136.426 where: short stacking energy: -67.674 Base-Backbone interact. energy: -0.097 local terms energy: -100.581073 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -11.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -215.822927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.822927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.822927 (E_RNA) where: Base-Base interactions energy: -127.316 where: short stacking energy: -66.721 Base-Backbone interact. energy: -0.430 local terms energy: -88.076412 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -13.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -120.348753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.348753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.348753 (E_RNA) where: Base-Base interactions energy: -61.871 where: short stacking energy: -40.952 Base-Backbone interact. energy: -0.748 local terms energy: -57.729969 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: 1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -385.112879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.112879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.112879 (E_RNA) where: Base-Base interactions energy: -257.785 where: short stacking energy: -119.512 Base-Backbone interact. energy: -0.004 local terms energy: -127.323236 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -34.657 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: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -384.928390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.928390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.928390 (E_RNA) where: Base-Base interactions energy: -265.252 where: short stacking energy: -121.392 Base-Backbone interact. energy: -1.063 local terms energy: -118.612841 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -16.616 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: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -374.363733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.363733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.363733 (E_RNA) where: Base-Base interactions energy: -255.358 where: short stacking energy: -116.048 Base-Backbone interact. energy: -0.792 local terms energy: -118.214063 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -375.747076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.747076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.747076 (E_RNA) where: Base-Base interactions energy: -251.456 where: short stacking energy: -115.254 Base-Backbone interact. energy: -0.261 local terms energy: -124.029976 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -36.603 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: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -324.743448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.743448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.743448 (E_RNA) where: Base-Base interactions energy: -221.045 where: short stacking energy: -85.723 Base-Backbone interact. energy: -0.002 local terms energy: -103.695980 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -351.705225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.705225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.705225 (E_RNA) where: Base-Base interactions energy: -233.899 where: short stacking energy: -102.795 Base-Backbone interact. energy: -0.625 local terms energy: -117.181581 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -17.999 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -304.107914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.107914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.107914 (E_RNA) where: Base-Base interactions energy: -196.013 where: short stacking energy: -77.838 Base-Backbone interact. energy: -0.137 local terms energy: -107.957431 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -217.573910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.573910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.573910 (E_RNA) where: Base-Base interactions energy: -122.163 where: short stacking energy: -52.690 Base-Backbone interact. energy: -0.567 local terms energy: -94.843512 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -203.105489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.105489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.105489 (E_RNA) where: Base-Base interactions energy: -123.541 where: short stacking energy: -53.949 Base-Backbone interact. energy: -0.486 local terms energy: -79.078620 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -107.268059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.268059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.268059 (E_RNA) where: Base-Base interactions energy: -50.254 where: short stacking energy: -47.797 Base-Backbone interact. energy: -0.303 local terms energy: -56.710718 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -391.848651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.848651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.848651 (E_RNA) where: Base-Base interactions energy: -267.302 where: short stacking energy: -116.025 Base-Backbone interact. energy: -0.000 local terms energy: -124.546180 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -383.067148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.067148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.067148 (E_RNA) where: Base-Base interactions energy: -255.990 where: short stacking energy: -109.532 Base-Backbone interact. energy: -0.010 local terms energy: -127.067274 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -374.323526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.323526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.323526 (E_RNA) where: Base-Base interactions energy: -249.604 where: short stacking energy: -112.541 Base-Backbone interact. energy: -0.077 local terms energy: -124.642950 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -30.528 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: 363 Temperature: 1.050000 Total energy: -364.698311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.698311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.698311 (E_RNA) where: Base-Base interactions energy: -259.013 where: short stacking energy: -108.455 Base-Backbone interact. energy: -0.350 local terms energy: -105.335206 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -331.986609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.986609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.986609 (E_RNA) where: Base-Base interactions energy: -224.082 where: short stacking energy: -87.557 Base-Backbone interact. energy: -0.177 local terms energy: -107.726887 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -19.238 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: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -351.224448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.224448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.224448 (E_RNA) where: Base-Base interactions energy: -240.462 where: short stacking energy: -101.602 Base-Backbone interact. energy: -0.024 local terms energy: -110.738328 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -18.351 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: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -276.293414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.293414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.293414 (E_RNA) where: Base-Base interactions energy: -185.627 where: short stacking energy: -79.424 Base-Backbone interact. energy: -0.221 local terms energy: -90.445213 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -24.682 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: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -221.353412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.353412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.353412 (E_RNA) where: Base-Base interactions energy: -143.822 where: short stacking energy: -64.517 Base-Backbone interact. energy: 0.093 local terms energy: -77.624539 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -7.528 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: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -193.566822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.566822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.566822 (E_RNA) where: Base-Base interactions energy: -121.239 where: short stacking energy: -54.108 Base-Backbone interact. energy: -0.459 local terms energy: -71.869367 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -116.516262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.516262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.516262 (E_RNA) where: Base-Base interactions energy: -37.519 where: short stacking energy: -30.553 Base-Backbone interact. energy: -0.530 local terms energy: -78.466556 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -396.727807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.727807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.727807 (E_RNA) where: Base-Base interactions energy: -271.743 where: short stacking energy: -120.334 Base-Backbone interact. energy: -0.012 local terms energy: -124.973070 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -384.193274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.193274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.193274 (E_RNA) where: Base-Base interactions energy: -260.416 where: short stacking energy: -118.116 Base-Backbone interact. energy: -0.001 local terms energy: -123.776468 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -381.051762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.051762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.051762 (E_RNA) where: Base-Base interactions energy: -267.332 where: short stacking energy: -113.077 Base-Backbone interact. energy: -0.016 local terms energy: -113.704172 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -376.417285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.417285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.417285 (E_RNA) where: Base-Base interactions energy: -263.118 where: short stacking energy: -118.615 Base-Backbone interact. energy: -0.010 local terms energy: -113.289119 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -35.678 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: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -359.271836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.271836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.271836 (E_RNA) where: Base-Base interactions energy: -256.597 where: short stacking energy: -115.218 Base-Backbone interact. energy: -0.592 local terms energy: -102.082035 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -33.926 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: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -332.046944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.046944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.046944 (E_RNA) where: Base-Base interactions energy: -233.506 where: short stacking energy: -101.999 Base-Backbone interact. energy: -0.108 local terms energy: -98.432738 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -25.000 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: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -302.885376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.885376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.885376 (E_RNA) where: Base-Base interactions energy: -209.124 where: short stacking energy: -92.183 Base-Backbone interact. energy: -1.320 local terms energy: -92.441698 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -225.946526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.946526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.946526 (E_RNA) where: Base-Base interactions energy: -140.411 where: short stacking energy: -64.009 Base-Backbone interact. energy: -0.564 local terms energy: -84.972156 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -13.707 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: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -192.115678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.115678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.115678 (E_RNA) where: Base-Base interactions energy: -112.721 where: short stacking energy: -58.124 Base-Backbone interact. energy: -0.197 local terms energy: -79.197083 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -112.988183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.988183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.988183 (E_RNA) where: Base-Base interactions energy: -47.167 where: short stacking energy: -33.853 Base-Backbone interact. energy: -0.111 local terms energy: -65.710107 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -1.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -387.601745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.601745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.601745 (E_RNA) where: Base-Base interactions energy: -265.392 where: short stacking energy: -123.376 Base-Backbone interact. energy: -0.159 local terms energy: -122.051352 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -385.668453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.668453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.668453 (E_RNA) where: Base-Base interactions energy: -274.345 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.298 local terms energy: -111.025273 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -382.378555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.378555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.378555 (E_RNA) where: Base-Base interactions energy: -258.801 where: short stacking energy: -115.840 Base-Backbone interact. energy: -0.058 local terms energy: -123.519822 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -373.297246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.297246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.297246 (E_RNA) where: Base-Base interactions energy: -256.964 where: short stacking energy: -121.758 Base-Backbone interact. energy: -0.062 local terms energy: -116.271391 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -377.689326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.689326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.689326 (E_RNA) where: Base-Base interactions energy: -255.396 where: short stacking energy: -110.057 Base-Backbone interact. energy: -2.301 local terms energy: -119.991525 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -300.584652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.584652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.584652 (E_RNA) where: Base-Base interactions energy: -194.153 where: short stacking energy: -89.596 Base-Backbone interact. energy: -0.262 local terms energy: -106.170141 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -311.381304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.381304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.381304 (E_RNA) where: Base-Base interactions energy: -220.984 where: short stacking energy: -86.672 Base-Backbone interact. energy: -0.744 local terms energy: -89.653509 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -233.606424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.606424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.606424 (E_RNA) where: Base-Base interactions energy: -143.343 where: short stacking energy: -54.022 Base-Backbone interact. energy: 0.741 local terms energy: -91.003690 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -171.029796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.029796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.029796 (E_RNA) where: Base-Base interactions energy: -97.858 where: short stacking energy: -49.645 Base-Backbone interact. energy: -0.273 local terms energy: -72.898288 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -7.490 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: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -108.594669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.594669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.594669 (E_RNA) where: Base-Base interactions energy: -45.723 where: short stacking energy: -24.315 Base-Backbone interact. energy: -0.211 local terms energy: -62.660886 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: 4.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -400.430675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.430675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.430675 (E_RNA) where: Base-Base interactions energy: -268.642 where: short stacking energy: -123.731 Base-Backbone interact. energy: -0.639 local terms energy: -131.148728 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -387.106899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.106899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.106899 (E_RNA) where: Base-Base interactions energy: -262.116 where: short stacking energy: -120.427 Base-Backbone interact. energy: -0.709 local terms energy: -124.281464 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -375.321204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.321204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.321204 (E_RNA) where: Base-Base interactions energy: -249.079 where: short stacking energy: -104.595 Base-Backbone interact. energy: -0.011 local terms energy: -126.230635 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -33.914 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -366.119955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.119955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.119955 (E_RNA) where: Base-Base interactions energy: -251.857 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.005 local terms energy: -114.258382 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -32.908 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: 366 Temperature: 1.100000 Total energy: -363.708828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.708828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.708828 (E_RNA) where: Base-Base interactions energy: -250.698 where: short stacking energy: -107.265 Base-Backbone interact. energy: -0.044 local terms energy: -112.967499 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -11.998 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: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -320.494197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.494197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.494197 (E_RNA) where: Base-Base interactions energy: -220.463 where: short stacking energy: -103.381 Base-Backbone interact. energy: -0.003 local terms energy: -100.028176 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -25.378 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -317.340476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.340476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.340476 (E_RNA) where: Base-Base interactions energy: -220.202 where: short stacking energy: -92.826 Base-Backbone interact. energy: -0.180 local terms energy: -96.958537 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -26.801 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: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -207.543913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.543913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.543913 (E_RNA) where: Base-Base interactions energy: -140.428 where: short stacking energy: -58.435 Base-Backbone interact. energy: -0.039 local terms energy: -67.076909 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -10.344 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -9.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -116.156033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.156033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.156033 (E_RNA) where: Base-Base interactions energy: -44.001 where: short stacking energy: -41.950 Base-Backbone interact. energy: -0.224 local terms energy: -71.930596 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -110.491048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.491048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.491048 (E_RNA) where: Base-Base interactions energy: -29.198 where: short stacking energy: -23.522 Base-Backbone interact. energy: -0.253 local terms energy: -81.040317 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -14.057 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: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -386.636633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.636633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.636633 (E_RNA) where: Base-Base interactions energy: -264.145 where: short stacking energy: -116.938 Base-Backbone interact. energy: -0.643 local terms energy: -121.848513 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -18.258 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: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -388.485514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.485514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.485514 (E_RNA) where: Base-Base interactions energy: -260.682 where: short stacking energy: -116.883 Base-Backbone interact. energy: -1.460 local terms energy: -126.343052 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -385.521035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.521035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.521035 (E_RNA) where: Base-Base interactions energy: -268.890 where: short stacking energy: -123.838 Base-Backbone interact. energy: -0.297 local terms energy: -116.333243 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -34.694 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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -375.389665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.389665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.389665 (E_RNA) where: Base-Base interactions energy: -255.507 where: short stacking energy: -108.382 Base-Backbone interact. energy: -0.251 local terms energy: -119.631921 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -36.303 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: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -361.738870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.738870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.738870 (E_RNA) where: Base-Base interactions energy: -244.500 where: short stacking energy: -111.482 Base-Backbone interact. energy: -0.021 local terms energy: -117.218045 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -35.552 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: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -338.439512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.439512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.439512 (E_RNA) where: Base-Base interactions energy: -228.307 where: short stacking energy: -110.138 Base-Backbone interact. energy: -1.281 local terms energy: -108.851695 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -15.338 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: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -292.858029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.858029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.858029 (E_RNA) where: Base-Base interactions energy: -198.858 where: short stacking energy: -79.110 Base-Backbone interact. energy: -1.130 local terms energy: -92.869765 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -211.870920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.870920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.870920 (E_RNA) where: Base-Base interactions energy: -143.257 where: short stacking energy: -55.230 Base-Backbone interact. energy: -0.595 local terms energy: -68.019164 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -110.173569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.173569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.173569 (E_RNA) where: Base-Base interactions energy: -36.959 where: short stacking energy: -35.928 Base-Backbone interact. energy: -0.199 local terms energy: -73.016164 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -123.627107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.627107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.627107 (E_RNA) where: Base-Base interactions energy: -47.352 where: short stacking energy: -47.311 Base-Backbone interact. energy: -0.584 local terms energy: -75.690943 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -392.910222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.910222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.910222 (E_RNA) where: Base-Base interactions energy: -259.523 where: short stacking energy: -116.238 Base-Backbone interact. energy: -0.619 local terms energy: -132.768446 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -385.882927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.882927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.882927 (E_RNA) where: Base-Base interactions energy: -264.743 where: short stacking energy: -118.143 Base-Backbone interact. energy: -0.134 local terms energy: -121.006095 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -367.732937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.732937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.732937 (E_RNA) where: Base-Base interactions energy: -248.267 where: short stacking energy: -110.948 Base-Backbone interact. energy: -0.818 local terms energy: -118.647430 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -369.582930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.582930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.582930 (E_RNA) where: Base-Base interactions energy: -250.536 where: short stacking energy: -108.055 Base-Backbone interact. energy: -0.908 local terms energy: -118.139087 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -362.923494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.923494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.923494 (E_RNA) where: Base-Base interactions energy: -249.764 where: short stacking energy: -104.010 Base-Backbone interact. energy: -0.279 local terms energy: -112.880857 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -35.580 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: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -332.551068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.551068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.551068 (E_RNA) where: Base-Base interactions energy: -226.836 where: short stacking energy: -98.136 Base-Backbone interact. energy: -0.088 local terms energy: -105.626451 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -24.681 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: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -304.220378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.220378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.220378 (E_RNA) where: Base-Base interactions energy: -207.778 where: short stacking energy: -87.713 Base-Backbone interact. energy: -0.118 local terms energy: -96.323820 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -210.197177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.197177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.197177 (E_RNA) where: Base-Base interactions energy: -127.458 where: short stacking energy: -53.555 Base-Backbone interact. energy: -1.340 local terms energy: -81.399083 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -110.995898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.995898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.995898 (E_RNA) where: Base-Base interactions energy: -38.471 where: short stacking energy: -26.698 Base-Backbone interact. energy: -1.063 local terms energy: -71.461579 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -109.862982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.862982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.862982 (E_RNA) where: Base-Base interactions energy: -40.565 where: short stacking energy: -40.404 Base-Backbone interact. energy: -0.323 local terms energy: -68.974787 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: -3.674 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: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -401.330495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.330495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.330495 (E_RNA) where: Base-Base interactions energy: -270.474 where: short stacking energy: -125.971 Base-Backbone interact. energy: -0.333 local terms energy: -130.522931 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -388.779339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.779339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.779339 (E_RNA) where: Base-Base interactions energy: -265.621 where: short stacking energy: -117.392 Base-Backbone interact. energy: -0.006 local terms energy: -123.152345 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -379.150037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.150037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.150037 (E_RNA) where: Base-Base interactions energy: -257.983 where: short stacking energy: -114.544 Base-Backbone interact. energy: -0.287 local terms energy: -120.880002 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -32.507 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: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -372.442179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.442179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.442179 (E_RNA) where: Base-Base interactions energy: -250.668 where: short stacking energy: -107.465 Base-Backbone interact. energy: -0.002 local terms energy: -121.771889 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -16.148 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: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -352.631643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.631643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.631643 (E_RNA) where: Base-Base interactions energy: -243.853 where: short stacking energy: -104.099 Base-Backbone interact. energy: -0.126 local terms energy: -108.652931 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -315.201250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.201250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.201250 (E_RNA) where: Base-Base interactions energy: -218.322 where: short stacking energy: -93.591 Base-Backbone interact. energy: -0.107 local terms energy: -96.772462 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -317.285918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.285918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.285918 (E_RNA) where: Base-Base interactions energy: -227.158 where: short stacking energy: -94.579 Base-Backbone interact. energy: -0.018 local terms energy: -90.110221 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -263.132628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.132628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.132628 (E_RNA) where: Base-Base interactions energy: -171.557 where: short stacking energy: -76.221 Base-Backbone interact. energy: -0.956 local terms energy: -90.619694 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -12.830 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: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -116.571186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.571186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.571186 (E_RNA) where: Base-Base interactions energy: -45.913 where: short stacking energy: -45.913 Base-Backbone interact. energy: 0.841 local terms energy: -71.499433 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -119.966854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.966854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.966854 (E_RNA) where: Base-Base interactions energy: -51.622 where: short stacking energy: -35.360 Base-Backbone interact. energy: 1.508 local terms energy: -69.853767 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: 2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -394.546228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.546228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.546228 (E_RNA) where: Base-Base interactions energy: -271.363 where: short stacking energy: -124.904 Base-Backbone interact. energy: -0.002 local terms energy: -123.181475 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -17.841 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: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -385.401687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.401687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.401687 (E_RNA) where: Base-Base interactions energy: -265.090 where: short stacking energy: -117.667 Base-Backbone interact. energy: 1.733 local terms energy: -122.044446 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -21.016 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: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -376.998783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.998783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.998783 (E_RNA) where: Base-Base interactions energy: -255.544 where: short stacking energy: -108.959 Base-Backbone interact. energy: -0.888 local terms energy: -120.566584 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -373.279744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.279744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.279744 (E_RNA) where: Base-Base interactions energy: -248.935 where: short stacking energy: -112.799 Base-Backbone interact. energy: -1.856 local terms energy: -122.488556 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -327.558551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.558551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.558551 (E_RNA) where: Base-Base interactions energy: -221.447 where: short stacking energy: -88.843 Base-Backbone interact. energy: 0.153 local terms energy: -106.264769 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -13.895 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: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -353.769950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.769950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.769950 (E_RNA) where: Base-Base interactions energy: -247.071 where: short stacking energy: -111.545 Base-Backbone interact. energy: -0.122 local terms energy: -106.576896 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -324.106415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.106415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.106415 (E_RNA) where: Base-Base interactions energy: -215.166 where: short stacking energy: -92.260 Base-Backbone interact. energy: -0.610 local terms energy: -108.330047 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -31.130 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: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -254.773314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.773314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.773314 (E_RNA) where: Base-Base interactions energy: -171.850 where: short stacking energy: -76.511 Base-Backbone interact. energy: -1.049 local terms energy: -81.874526 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -17.672 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -114.089834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.089834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.089834 (E_RNA) where: Base-Base interactions energy: -33.365 where: short stacking energy: -30.861 Base-Backbone interact. energy: -0.361 local terms energy: -80.364447 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -9.447 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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -107.025525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.025525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.025525 (E_RNA) where: Base-Base interactions energy: -45.781 where: short stacking energy: -32.464 Base-Backbone interact. energy: -0.429 local terms energy: -60.814897 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -11.282 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -397.856642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.856642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.856642 (E_RNA) where: Base-Base interactions energy: -268.311 where: short stacking energy: -116.932 Base-Backbone interact. energy: -0.000 local terms energy: -129.544952 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -387.992617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.992617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.992617 (E_RNA) where: Base-Base interactions energy: -264.297 where: short stacking energy: -119.758 Base-Backbone interact. energy: -0.682 local terms energy: -123.013647 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -383.762187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.762187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.762187 (E_RNA) where: Base-Base interactions energy: -266.238 where: short stacking energy: -118.627 Base-Backbone interact. energy: 0.903 local terms energy: -118.426940 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -367.422922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.422922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.422922 (E_RNA) where: Base-Base interactions energy: -247.764 where: short stacking energy: -115.829 Base-Backbone interact. energy: -0.252 local terms energy: -119.407072 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -312.235707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.235707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.235707 (E_RNA) where: Base-Base interactions energy: -209.633 where: short stacking energy: -85.425 Base-Backbone interact. energy: -0.434 local terms energy: -102.169054 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -302.941495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.941495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.941495 (E_RNA) where: Base-Base interactions energy: -197.308 where: short stacking energy: -76.862 Base-Backbone interact. energy: -0.556 local terms energy: -105.077445 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -339.564165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.564165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.564165 (E_RNA) where: Base-Base interactions energy: -233.521 where: short stacking energy: -103.611 Base-Backbone interact. energy: -0.042 local terms energy: -106.000959 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -262.221738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.221738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.221738 (E_RNA) where: Base-Base interactions energy: -179.017 where: short stacking energy: -68.141 Base-Backbone interact. energy: -0.183 local terms energy: -83.021525 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -107.223966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.223966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.223966 (E_RNA) where: Base-Base interactions energy: -44.238 where: short stacking energy: -31.737 Base-Backbone interact. energy: 0.123 local terms energy: -63.109036 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: 3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -108.096061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.096061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.096061 (E_RNA) where: Base-Base interactions energy: -24.970 where: short stacking energy: -20.481 Base-Backbone interact. energy: -2.444 local terms energy: -80.682059 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: 1.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -394.541833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.541833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.541833 (E_RNA) where: Base-Base interactions energy: -264.725 where: short stacking energy: -118.341 Base-Backbone interact. energy: 0.020 local terms energy: -129.836679 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -386.517686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.517686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.517686 (E_RNA) where: Base-Base interactions energy: -263.004 where: short stacking energy: -113.317 Base-Backbone interact. energy: -0.001 local terms energy: -123.513035 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -384.540251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.540251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.540251 (E_RNA) where: Base-Base interactions energy: -255.080 where: short stacking energy: -105.496 Base-Backbone interact. energy: -0.143 local terms energy: -129.317696 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -34.423 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: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -368.622022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.622022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.622022 (E_RNA) where: Base-Base interactions energy: -248.669 where: short stacking energy: -112.495 Base-Backbone interact. energy: -0.114 local terms energy: -119.839243 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -315.182663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.182663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.182663 (E_RNA) where: Base-Base interactions energy: -209.698 where: short stacking energy: -88.208 Base-Backbone interact. energy: -0.315 local terms energy: -105.169622 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -24.858 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: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -340.001545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.001545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.001545 (E_RNA) where: Base-Base interactions energy: -227.546 where: short stacking energy: -100.561 Base-Backbone interact. energy: -0.163 local terms energy: -112.292392 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -11.537 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: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -346.009011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.009011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.009011 (E_RNA) where: Base-Base interactions energy: -231.684 where: short stacking energy: -91.110 Base-Backbone interact. energy: -0.164 local terms energy: -114.161022 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -266.571457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.571457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.571457 (E_RNA) where: Base-Base interactions energy: -174.458 where: short stacking energy: -72.547 Base-Backbone interact. energy: -0.623 local terms energy: -91.490110 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -17.817 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: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -111.897454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.897454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.897454 (E_RNA) where: Base-Base interactions energy: -32.026 where: short stacking energy: -30.414 Base-Backbone interact. energy: -0.345 local terms energy: -79.526581 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: 0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -122.390011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.390011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.390011 (E_RNA) where: Base-Base interactions energy: -45.229 where: short stacking energy: -34.846 Base-Backbone interact. energy: -0.287 local terms energy: -76.873747 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -393.284913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.284913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.284913 (E_RNA) where: Base-Base interactions energy: -266.421 where: short stacking energy: -113.248 Base-Backbone interact. energy: -0.469 local terms energy: -126.394532 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -385.172107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.172107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.172107 (E_RNA) where: Base-Base interactions energy: -259.008 where: short stacking energy: -120.929 Base-Backbone interact. energy: -1.771 local terms energy: -124.393302 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -17.553 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: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -388.276753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.276753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.276753 (E_RNA) where: Base-Base interactions energy: -265.991 where: short stacking energy: -113.232 Base-Backbone interact. energy: -0.537 local terms energy: -121.749603 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -374.060810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.060810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.060810 (E_RNA) where: Base-Base interactions energy: -247.568 where: short stacking energy: -108.429 Base-Backbone interact. energy: -0.874 local terms energy: -125.618679 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -327.443288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.443288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.443288 (E_RNA) where: Base-Base interactions energy: -218.743 where: short stacking energy: -85.503 Base-Backbone interact. energy: -0.100 local terms energy: -108.599727 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -355.036916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.036916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.036916 (E_RNA) where: Base-Base interactions energy: -248.451 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.001 local terms energy: -106.584950 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -303.380003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.380003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.380003 (E_RNA) where: Base-Base interactions energy: -212.964 where: short stacking energy: -95.140 Base-Backbone interact. energy: -0.211 local terms energy: -90.204847 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -21.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -290.522520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.522520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.522520 (E_RNA) where: Base-Base interactions energy: -188.187 where: short stacking energy: -74.782 Base-Backbone interact. energy: -0.880 local terms energy: -101.456105 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -112.329922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.329922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.329922 (E_RNA) where: Base-Base interactions energy: -39.892 where: short stacking energy: -34.192 Base-Backbone interact. energy: -0.222 local terms energy: -72.215901 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -8.182 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: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -116.282944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.282944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.282944 (E_RNA) where: Base-Base interactions energy: -43.945 where: short stacking energy: -42.114 Base-Backbone interact. energy: -0.324 local terms energy: -72.013619 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -391.786392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.786392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.786392 (E_RNA) where: Base-Base interactions energy: -270.485 where: short stacking energy: -123.958 Base-Backbone interact. energy: -0.224 local terms energy: -121.077973 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -379.246657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.246657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.246657 (E_RNA) where: Base-Base interactions energy: -265.609 where: short stacking energy: -121.282 Base-Backbone interact. energy: -0.006 local terms energy: -113.631322 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -35.058 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: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -382.414221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.414221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.414221 (E_RNA) where: Base-Base interactions energy: -255.426 where: short stacking energy: -115.237 Base-Backbone interact. energy: 0.091 local terms energy: -127.079179 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -371.665952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.665952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.665952 (E_RNA) where: Base-Base interactions energy: -250.964 where: short stacking energy: -115.195 Base-Backbone interact. energy: -0.143 local terms energy: -120.558639 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -33.552 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: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -371.412843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.412843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.412843 (E_RNA) where: Base-Base interactions energy: -248.932 where: short stacking energy: -114.119 Base-Backbone interact. energy: -0.847 local terms energy: -121.633735 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -37.014 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: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -323.951409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.951409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.951409 (E_RNA) where: Base-Base interactions energy: -222.212 where: short stacking energy: -94.860 Base-Backbone interact. energy: 0.323 local terms energy: -102.062965 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -286.632700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.632700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.632700 (E_RNA) where: Base-Base interactions energy: -195.434 where: short stacking energy: -79.938 Base-Backbone interact. energy: -0.258 local terms energy: -90.940712 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -24.063 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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -299.315813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.315813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.315813 (E_RNA) where: Base-Base interactions energy: -208.651 where: short stacking energy: -84.116 Base-Backbone interact. energy: 0.055 local terms energy: -90.719384 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -25.414 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: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -107.229177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.229177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.229177 (E_RNA) where: Base-Base interactions energy: -36.845 where: short stacking energy: -29.973 Base-Backbone interact. energy: -0.160 local terms energy: -70.224542 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -127.228828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.228828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.228828 (E_RNA) where: Base-Base interactions energy: -56.302 where: short stacking energy: -41.475 Base-Backbone interact. energy: 0.256 local terms energy: -71.183006 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -2.462 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: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -396.482123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.482123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.482123 (E_RNA) where: Base-Base interactions energy: -272.126 where: short stacking energy: -115.308 Base-Backbone interact. energy: -0.289 local terms energy: -124.066206 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -16.003 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: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -387.339855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.339855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.339855 (E_RNA) where: Base-Base interactions energy: -261.071 where: short stacking energy: -118.996 Base-Backbone interact. energy: -2.462 local terms energy: -123.807533 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -378.817085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.817085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.817085 (E_RNA) where: Base-Base interactions energy: -264.579 where: short stacking energy: -121.961 Base-Backbone interact. energy: -0.290 local terms energy: -113.948700 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -15.254 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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -378.439858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.439858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.439858 (E_RNA) where: Base-Base interactions energy: -256.961 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.004 local terms energy: -121.474783 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -357.636757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.636757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.636757 (E_RNA) where: Base-Base interactions energy: -248.380 where: short stacking energy: -101.141 Base-Backbone interact. energy: -0.013 local terms energy: -109.243712 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -321.957922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.957922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.957922 (E_RNA) where: Base-Base interactions energy: -217.603 where: short stacking energy: -89.935 Base-Backbone interact. energy: -0.994 local terms energy: -103.361190 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -12.833 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -308.363522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.363522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.363522 (E_RNA) where: Base-Base interactions energy: -216.391 where: short stacking energy: -96.477 Base-Backbone interact. energy: -0.027 local terms energy: -91.945107 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -289.629607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.629607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.629607 (E_RNA) where: Base-Base interactions energy: -191.310 where: short stacking energy: -76.975 Base-Backbone interact. energy: -0.051 local terms energy: -98.269033 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -28.224 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: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -120.605001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.605001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.605001 (E_RNA) where: Base-Base interactions energy: -52.777 where: short stacking energy: -39.400 Base-Backbone interact. energy: -0.825 local terms energy: -67.002629 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -115.184462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.184462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.184462 (E_RNA) where: Base-Base interactions energy: -35.317 where: short stacking energy: -35.317 Base-Backbone interact. energy: 1.747 local terms energy: -81.614142 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -15.651 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: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -389.663564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.663564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.663564 (E_RNA) where: Base-Base interactions energy: -267.662 where: short stacking energy: -117.282 Base-Backbone interact. energy: -0.653 local terms energy: -121.347906 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -33.657 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: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -402.069131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.069131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.069131 (E_RNA) where: Base-Base interactions energy: -273.113 where: short stacking energy: -129.650 Base-Backbone interact. energy: -0.001 local terms energy: -128.955202 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -380.507084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.507084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.507084 (E_RNA) where: Base-Base interactions energy: -268.152 where: short stacking energy: -119.518 Base-Backbone interact. energy: -0.007 local terms energy: -112.347760 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -16.114 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: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -352.612611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.612611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.612611 (E_RNA) where: Base-Base interactions energy: -237.205 where: short stacking energy: -100.612 Base-Backbone interact. energy: -0.112 local terms energy: -115.295633 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -361.713781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.713781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.713781 (E_RNA) where: Base-Base interactions energy: -253.280 where: short stacking energy: -108.294 Base-Backbone interact. energy: -0.081 local terms energy: -108.352668 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -318.398617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.398617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.398617 (E_RNA) where: Base-Base interactions energy: -218.807 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.563 local terms energy: -99.028486 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -315.245498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.245498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.245498 (E_RNA) where: Base-Base interactions energy: -211.840 where: short stacking energy: -87.260 Base-Backbone interact. energy: -0.420 local terms energy: -102.984635 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -311.922340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.922340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.922340 (E_RNA) where: Base-Base interactions energy: -221.064 where: short stacking energy: -95.543 Base-Backbone interact. energy: -0.112 local terms energy: -90.746055 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -107.636216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.636216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.636216 (E_RNA) where: Base-Base interactions energy: -41.443 where: short stacking energy: -33.743 Base-Backbone interact. energy: 1.263 local terms energy: -67.455722 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: 3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -113.856667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.856667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.856667 (E_RNA) where: Base-Base interactions energy: -50.242 where: short stacking energy: -26.704 Base-Backbone interact. energy: 1.341 local terms energy: -64.955507 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: 4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -395.880015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.880015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.880015 (E_RNA) where: Base-Base interactions energy: -266.612 where: short stacking energy: -118.844 Base-Backbone interact. energy: -0.503 local terms energy: -128.765391 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -386.573444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.573444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.573444 (E_RNA) where: Base-Base interactions energy: -265.262 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.555 local terms energy: -120.755823 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -377.013599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.013599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.013599 (E_RNA) where: Base-Base interactions energy: -253.134 where: short stacking energy: -106.802 Base-Backbone interact. energy: -0.073 local terms energy: -123.806687 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -371.274786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.274786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.274786 (E_RNA) where: Base-Base interactions energy: -248.926 where: short stacking energy: -119.755 Base-Backbone interact. energy: -0.676 local terms energy: -121.672571 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.701 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: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -368.904479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.904479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.904479 (E_RNA) where: Base-Base interactions energy: -252.891 where: short stacking energy: -119.368 Base-Backbone interact. energy: -0.735 local terms energy: -115.277995 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -321.234501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.234501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.234501 (E_RNA) where: Base-Base interactions energy: -224.586 where: short stacking energy: -86.750 Base-Backbone interact. energy: -0.102 local terms energy: -96.546146 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -23.911 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: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -305.141722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.141722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.141722 (E_RNA) where: Base-Base interactions energy: -210.216 where: short stacking energy: -85.270 Base-Backbone interact. energy: -0.179 local terms energy: -94.746087 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -297.989014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.989014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.989014 (E_RNA) where: Base-Base interactions energy: -211.084 where: short stacking energy: -81.685 Base-Backbone interact. energy: -0.123 local terms energy: -86.781359 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -118.901780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.901780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.901780 (E_RNA) where: Base-Base interactions energy: -43.940 where: short stacking energy: -44.282 Base-Backbone interact. energy: 0.012 local terms energy: -74.973832 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -4.571 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: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -110.477958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.477958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.477958 (E_RNA) where: Base-Base interactions energy: -43.462 where: short stacking energy: -41.463 Base-Backbone interact. energy: 1.359 local terms energy: -68.374812 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -3.503 tors. eta vs tors. theta energy: -4.880 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: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -402.893016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.893016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.893016 (E_RNA) where: Base-Base interactions energy: -272.853 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.044 local terms energy: -129.996097 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -37.003 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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -383.718871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.718871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.718871 (E_RNA) where: Base-Base interactions energy: -268.124 where: short stacking energy: -123.349 Base-Backbone interact. energy: 0.112 local terms energy: -115.707513 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -14.369 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: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -375.966722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.966722 (E_RNA) where: Base-Base interactions energy: -257.914 where: short stacking energy: -117.287 Base-Backbone interact. energy: -0.032 local terms energy: -118.020142 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -34.036 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -366.396688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.396688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.396688 (E_RNA) where: Base-Base interactions energy: -258.980 where: short stacking energy: -119.275 Base-Backbone interact. energy: -0.002 local terms energy: -107.414871 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -36.065 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: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -348.104472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.104472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.104472 (E_RNA) where: Base-Base interactions energy: -229.284 where: short stacking energy: -99.161 Base-Backbone interact. energy: 0.916 local terms energy: -119.736567 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -314.541232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.541232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.541232 (E_RNA) where: Base-Base interactions energy: -214.562 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.099 local terms energy: -99.880517 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -312.178608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.178608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.178608 (E_RNA) where: Base-Base interactions energy: -216.435 where: short stacking energy: -79.562 Base-Backbone interact. energy: 0.071 local terms energy: -95.814647 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -304.773297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.773297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.773297 (E_RNA) where: Base-Base interactions energy: -210.693 where: short stacking energy: -78.046 Base-Backbone interact. energy: -0.129 local terms energy: -93.951154 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -14.864 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: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -120.137397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.137397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.137397 (E_RNA) where: Base-Base interactions energy: -54.782 where: short stacking energy: -35.008 Base-Backbone interact. energy: -0.824 local terms energy: -64.531652 where: bonds (distance) C4'-P energy: -9.606 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -103.289279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.289279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.289279 (E_RNA) where: Base-Base interactions energy: -32.318 where: short stacking energy: -27.888 Base-Backbone interact. energy: -0.253 local terms energy: -70.718134 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: 1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -403.829654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.829654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.829654 (E_RNA) where: Base-Base interactions energy: -277.515 where: short stacking energy: -118.519 Base-Backbone interact. energy: -0.157 local terms energy: -126.158070 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -38.661 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: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -377.614740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.614740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.614740 (E_RNA) where: Base-Base interactions energy: -249.527 where: short stacking energy: -113.801 Base-Backbone interact. energy: -0.071 local terms energy: -128.016690 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -35.606 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: 379 Temperature: 1.000000 Total energy: -372.442058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.442058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.442058 (E_RNA) where: Base-Base interactions energy: -259.044 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.290 local terms energy: -113.108004 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -11.686 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: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -369.392453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.392453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.392453 (E_RNA) where: Base-Base interactions energy: -252.267 where: short stacking energy: -113.361 Base-Backbone interact. energy: -0.001 local terms energy: -117.125096 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -353.120176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.120176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.120176 (E_RNA) where: Base-Base interactions energy: -246.888 where: short stacking energy: -109.182 Base-Backbone interact. energy: -0.049 local terms energy: -106.183182 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -324.503702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.503702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.503702 (E_RNA) where: Base-Base interactions energy: -227.379 where: short stacking energy: -91.473 Base-Backbone interact. energy: -0.525 local terms energy: -96.599521 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -22.078 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: 379 Temperature: 1.200000 Total energy: -306.698073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.698073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.698073 (E_RNA) where: Base-Base interactions energy: -201.368 where: short stacking energy: -90.020 Base-Backbone interact. energy: -1.457 local terms energy: -103.874006 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -297.746149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.746149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.746149 (E_RNA) where: Base-Base interactions energy: -198.098 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.298 local terms energy: -99.350611 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -12.872 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: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -113.327653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.327653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.327653 (E_RNA) where: Base-Base interactions energy: -52.211 where: short stacking energy: -33.675 Base-Backbone interact. energy: -0.512 local terms energy: -60.604694 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -1.924 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: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -114.772625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.772625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.772625 (E_RNA) where: Base-Base interactions energy: -42.766 where: short stacking energy: -36.201 Base-Backbone interact. energy: -0.670 local terms energy: -71.337003 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -16.406 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: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -388.450579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.450579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.450579 (E_RNA) where: Base-Base interactions energy: -262.570 where: short stacking energy: -120.155 Base-Backbone interact. energy: -1.158 local terms energy: -124.723105 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -385.745999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.745999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.745999 (E_RNA) where: Base-Base interactions energy: -263.685 where: short stacking energy: -119.234 Base-Backbone interact. energy: 1.052 local terms energy: -123.113734 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -19.639 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: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -385.311784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.311784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.311784 (E_RNA) where: Base-Base interactions energy: -265.400 where: short stacking energy: -120.890 Base-Backbone interact. energy: -0.592 local terms energy: -119.319840 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -377.374078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.374078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.374078 (E_RNA) where: Base-Base interactions energy: -255.166 where: short stacking energy: -97.781 Base-Backbone interact. energy: -0.015 local terms energy: -122.192969 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -32.731 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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -325.092861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.092861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.092861 (E_RNA) where: Base-Base interactions energy: -215.039 where: short stacking energy: -88.205 Base-Backbone interact. energy: -0.071 local terms energy: -109.982880 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -17.731 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: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -322.441103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.441103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.441103 (E_RNA) where: Base-Base interactions energy: -220.690 where: short stacking energy: -104.479 Base-Backbone interact. energy: 0.848 local terms energy: -102.598974 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -15.307 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: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -304.147126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.147126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.147126 (E_RNA) where: Base-Base interactions energy: -205.364 where: short stacking energy: -73.445 Base-Backbone interact. energy: -0.531 local terms energy: -98.251230 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -245.950313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.950313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.950313 (E_RNA) where: Base-Base interactions energy: -154.118 where: short stacking energy: -78.319 Base-Backbone interact. energy: -0.727 local terms energy: -91.105825 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -116.734972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.734972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.734972 (E_RNA) where: Base-Base interactions energy: -47.047 where: short stacking energy: -38.424 Base-Backbone interact. energy: -0.420 local terms energy: -69.267881 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -104.602764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.602764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.602764 (E_RNA) where: Base-Base interactions energy: -34.023 where: short stacking energy: -32.369 Base-Backbone interact. energy: -0.261 local terms energy: -70.318232 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -397.498873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.498873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.498873 (E_RNA) where: Base-Base interactions energy: -267.253 where: short stacking energy: -125.161 Base-Backbone interact. energy: -0.793 local terms energy: -129.452598 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -37.547 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: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -404.967268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.967268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.967268 (E_RNA) where: Base-Base interactions energy: -274.655 where: short stacking energy: -121.222 Base-Backbone interact. energy: -0.019 local terms energy: -130.293301 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -21.555 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: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -381.910260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.910260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.910260 (E_RNA) where: Base-Base interactions energy: -263.462 where: short stacking energy: -120.620 Base-Backbone interact. energy: -0.018 local terms energy: -118.430552 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -366.159799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.159799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.159799 (E_RNA) where: Base-Base interactions energy: -243.634 where: short stacking energy: -109.873 Base-Backbone interact. energy: -0.003 local terms energy: -122.522448 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -16.809 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: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -340.055734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.055734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.055734 (E_RNA) where: Base-Base interactions energy: -237.072 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.519 local terms energy: -102.465051 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -28.831 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: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -313.121229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.121229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.121229 (E_RNA) where: Base-Base interactions energy: -206.712 where: short stacking energy: -90.681 Base-Backbone interact. energy: -1.004 local terms energy: -105.404720 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -304.191866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.191866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.191866 (E_RNA) where: Base-Base interactions energy: -197.388 where: short stacking energy: -85.954 Base-Backbone interact. energy: 0.794 local terms energy: -107.598278 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -25.458 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: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -301.483477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.483477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.483477 (E_RNA) where: Base-Base interactions energy: -213.508 where: short stacking energy: -80.344 Base-Backbone interact. energy: -0.561 local terms energy: -87.414194 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -139.173373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.173373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.173373 (E_RNA) where: Base-Base interactions energy: -68.301 where: short stacking energy: -47.555 Base-Backbone interact. energy: -0.173 local terms energy: -70.699506 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -99.739538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.739538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.739538 (E_RNA) where: Base-Base interactions energy: -37.282 where: short stacking energy: -33.869 Base-Backbone interact. energy: 1.577 local terms energy: -64.034936 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -395.414220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.414220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.414220 (E_RNA) where: Base-Base interactions energy: -272.109 where: short stacking energy: -114.678 Base-Backbone interact. energy: -0.040 local terms energy: -123.264925 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -386.760744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.760744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.760744 (E_RNA) where: Base-Base interactions energy: -258.692 where: short stacking energy: -123.669 Base-Backbone interact. energy: -0.625 local terms energy: -127.444409 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -365.117177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.117177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.117177 (E_RNA) where: Base-Base interactions energy: -246.538 where: short stacking energy: -106.522 Base-Backbone interact. energy: -0.669 local terms energy: -117.909512 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -378.095651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.095651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.095651 (E_RNA) where: Base-Base interactions energy: -258.182 where: short stacking energy: -115.721 Base-Backbone interact. energy: -0.793 local terms energy: -119.119771 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -321.985828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.985828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.985828 (E_RNA) where: Base-Base interactions energy: -216.346 where: short stacking energy: -98.880 Base-Backbone interact. energy: -0.126 local terms energy: -105.513701 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -25.895 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -338.761039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.761039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.761039 (E_RNA) where: Base-Base interactions energy: -228.702 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.071 local terms energy: -109.988049 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -31.819 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: 382 Temperature: 1.200000 Total energy: -309.047845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.047845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.047845 (E_RNA) where: Base-Base interactions energy: -206.837 where: short stacking energy: -74.852 Base-Backbone interact. energy: -0.965 local terms energy: -101.245262 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -297.473646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.473646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.473646 (E_RNA) where: Base-Base interactions energy: -202.196 where: short stacking energy: -87.609 Base-Backbone interact. energy: -0.071 local terms energy: -95.207005 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -22.524 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: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -111.132697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.132697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.132697 (E_RNA) where: Base-Base interactions energy: -37.054 where: short stacking energy: -34.998 Base-Backbone interact. energy: 2.404 local terms energy: -76.482178 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -128.861952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.861952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.861952 (E_RNA) where: Base-Base interactions energy: -62.377 where: short stacking energy: -40.973 Base-Backbone interact. energy: -0.555 local terms energy: -65.929585 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -394.881610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.881610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.881610 (E_RNA) where: Base-Base interactions energy: -264.478 where: short stacking energy: -118.115 Base-Backbone interact. energy: -0.283 local terms energy: -130.120602 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -389.683793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.683793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.683793 (E_RNA) where: Base-Base interactions energy: -264.898 where: short stacking energy: -119.979 Base-Backbone interact. energy: -0.002 local terms energy: -124.783494 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -37.942 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -378.762879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.762879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.762879 (E_RNA) where: Base-Base interactions energy: -254.278 where: short stacking energy: -118.003 Base-Backbone interact. energy: -0.729 local terms energy: -123.755720 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -17.192 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: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -361.562822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.562822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.562822 (E_RNA) where: Base-Base interactions energy: -246.717 where: short stacking energy: -108.043 Base-Backbone interact. energy: -0.005 local terms energy: -114.840820 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -333.766202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.766202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.766202 (E_RNA) where: Base-Base interactions energy: -223.465 where: short stacking energy: -93.946 Base-Backbone interact. energy: 0.100 local terms energy: -110.401577 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -23.786 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: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -348.019588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.019588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.019588 (E_RNA) where: Base-Base interactions energy: -229.687 where: short stacking energy: -104.263 Base-Backbone interact. energy: 0.079 local terms energy: -118.411671 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -312.269317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.269317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.269317 (E_RNA) where: Base-Base interactions energy: -216.461 where: short stacking energy: -86.442 Base-Backbone interact. energy: -0.262 local terms energy: -95.545618 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -23.146 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: 383 Temperature: 1.250000 Total energy: -286.733510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.733510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.733510 (E_RNA) where: Base-Base interactions energy: -187.546 where: short stacking energy: -86.156 Base-Backbone interact. energy: -0.018 local terms energy: -99.169455 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -31.817 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: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -115.190190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.190190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.190190 (E_RNA) where: Base-Base interactions energy: -37.749 where: short stacking energy: -29.831 Base-Backbone interact. energy: 1.460 local terms energy: -78.901630 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -117.825182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.825182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.825182 (E_RNA) where: Base-Base interactions energy: -54.009 where: short stacking energy: -37.331 Base-Backbone interact. energy: -0.432 local terms energy: -63.383831 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -10.693 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: 1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -387.109974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.109974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.109974 (E_RNA) where: Base-Base interactions energy: -257.724 where: short stacking energy: -120.192 Base-Backbone interact. energy: -0.710 local terms energy: -128.676030 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -386.174236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.174236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.174236 (E_RNA) where: Base-Base interactions energy: -269.689 where: short stacking energy: -120.123 Base-Backbone interact. energy: -0.346 local terms energy: -116.139087 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -376.185696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.185696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.185696 (E_RNA) where: Base-Base interactions energy: -255.143 where: short stacking energy: -112.509 Base-Backbone interact. energy: -0.003 local terms energy: -121.039468 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -374.027468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.027468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.027468 (E_RNA) where: Base-Base interactions energy: -260.215 where: short stacking energy: -120.699 Base-Backbone interact. energy: -0.060 local terms energy: -113.752011 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -335.010684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.010684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.010684 (E_RNA) where: Base-Base interactions energy: -229.778 where: short stacking energy: -94.910 Base-Backbone interact. energy: -0.162 local terms energy: -105.071304 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -19.728 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: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -321.982923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.982923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.982923 (E_RNA) where: Base-Base interactions energy: -214.072 where: short stacking energy: -88.419 Base-Backbone interact. energy: -0.715 local terms energy: -107.195939 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -24.357 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: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -306.345038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.345038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.345038 (E_RNA) where: Base-Base interactions energy: -202.011 where: short stacking energy: -83.358 Base-Backbone interact. energy: -0.887 local terms energy: -103.447235 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -288.460975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.460975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.460975 (E_RNA) where: Base-Base interactions energy: -202.754 where: short stacking energy: -73.706 Base-Backbone interact. energy: 3.717 local terms energy: -89.424246 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -114.490167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.490167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.490167 (E_RNA) where: Base-Base interactions energy: -40.709 where: short stacking energy: -32.001 Base-Backbone interact. energy: -0.153 local terms energy: -73.628671 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -107.916156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.916156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.916156 (E_RNA) where: Base-Base interactions energy: -40.300 where: short stacking energy: -15.060 Base-Backbone interact. energy: -1.061 local terms energy: -66.554931 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: 4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -397.639223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.639223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.639223 (E_RNA) where: Base-Base interactions energy: -269.014 where: short stacking energy: -125.702 Base-Backbone interact. energy: -0.155 local terms energy: -128.469925 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -39.769 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: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -384.225994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.225994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.225994 (E_RNA) where: Base-Base interactions energy: -255.316 where: short stacking energy: -120.718 Base-Backbone interact. energy: -0.019 local terms energy: -128.890378 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -388.153848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.153848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.153848 (E_RNA) where: Base-Base interactions energy: -271.411 where: short stacking energy: -113.245 Base-Backbone interact. energy: -0.336 local terms energy: -116.406634 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -13.729 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: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -320.347261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.347261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.347261 (E_RNA) where: Base-Base interactions energy: -224.769 where: short stacking energy: -94.229 Base-Backbone interact. energy: -0.104 local terms energy: -95.473945 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -25.144 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -365.909123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.909123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.909123 (E_RNA) where: Base-Base interactions energy: -249.581 where: short stacking energy: -105.689 Base-Backbone interact. energy: -0.638 local terms energy: -115.689845 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -33.056 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: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -302.819512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.819512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.819512 (E_RNA) where: Base-Base interactions energy: -205.477 where: short stacking energy: -93.257 Base-Backbone interact. energy: -0.206 local terms energy: -97.137027 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -24.571 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: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -309.998655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.998655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.998655 (E_RNA) where: Base-Base interactions energy: -202.098 where: short stacking energy: -91.681 Base-Backbone interact. energy: -0.243 local terms energy: -107.657468 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -16.679 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: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -298.065793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.065793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.065793 (E_RNA) where: Base-Base interactions energy: -208.497 where: short stacking energy: -83.571 Base-Backbone interact. energy: -0.225 local terms energy: -89.343739 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -116.951861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.951861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.951861 (E_RNA) where: Base-Base interactions energy: -45.438 where: short stacking energy: -39.781 Base-Backbone interact. energy: -0.358 local terms energy: -71.155131 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -5.264 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: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -105.728296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.728296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.728296 (E_RNA) where: Base-Base interactions energy: -37.438 where: short stacking energy: -32.104 Base-Backbone interact. energy: -0.319 local terms energy: -67.970999 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: 1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -400.760797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.760797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.760797 (E_RNA) where: Base-Base interactions energy: -270.482 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.016 local terms energy: -130.262721 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -386.022991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.022991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.022991 (E_RNA) where: Base-Base interactions energy: -257.959 where: short stacking energy: -118.649 Base-Backbone interact. energy: 2.761 local terms energy: -130.825104 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -385.662224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.662224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.662224 (E_RNA) where: Base-Base interactions energy: -263.772 where: short stacking energy: -121.025 Base-Backbone interact. energy: -0.070 local terms energy: -121.820828 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -344.987273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.987273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.987273 (E_RNA) where: Base-Base interactions energy: -237.605 where: short stacking energy: -100.443 Base-Backbone interact. energy: -0.592 local terms energy: -106.790012 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -352.567001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.567001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.567001 (E_RNA) where: Base-Base interactions energy: -237.923 where: short stacking energy: -96.474 Base-Backbone interact. energy: 1.050 local terms energy: -115.694607 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -302.686588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.686588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.686588 (E_RNA) where: Base-Base interactions energy: -193.564 where: short stacking energy: -82.310 Base-Backbone interact. energy: -0.601 local terms energy: -108.521301 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -314.305925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.305925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.305925 (E_RNA) where: Base-Base interactions energy: -218.421 where: short stacking energy: -91.459 Base-Backbone interact. energy: -0.347 local terms energy: -95.538043 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -26.322 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: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -274.307720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.307720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.307720 (E_RNA) where: Base-Base interactions energy: -180.033 where: short stacking energy: -78.340 Base-Backbone interact. energy: -0.311 local terms energy: -93.964116 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -114.958867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.958867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.958867 (E_RNA) where: Base-Base interactions energy: -38.176 where: short stacking energy: -35.813 Base-Backbone interact. energy: 0.879 local terms energy: -77.662128 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -106.613954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.613954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.613954 (E_RNA) where: Base-Base interactions energy: -38.393 where: short stacking energy: -33.021 Base-Backbone interact. energy: -0.250 local terms energy: -67.971137 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -391.831754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.831754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.831754 (E_RNA) where: Base-Base interactions energy: -266.529 where: short stacking energy: -119.841 Base-Backbone interact. energy: -0.020 local terms energy: -125.282464 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -18.658 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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -377.543885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.543885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.543885 (E_RNA) where: Base-Base interactions energy: -247.276 where: short stacking energy: -113.722 Base-Backbone interact. energy: -0.084 local terms energy: -130.183779 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -377.529284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.529284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.529284 (E_RNA) where: Base-Base interactions energy: -259.903 where: short stacking energy: -116.463 Base-Backbone interact. energy: -0.138 local terms energy: -117.488788 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -370.567914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.567914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.567914 (E_RNA) where: Base-Base interactions energy: -251.361 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.850 local terms energy: -118.357026 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -344.934773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.934773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.934773 (E_RNA) where: Base-Base interactions energy: -247.823 where: short stacking energy: -97.402 Base-Backbone interact. energy: -0.087 local terms energy: -97.024556 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -307.033223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.033223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.033223 (E_RNA) where: Base-Base interactions energy: -208.915 where: short stacking energy: -78.339 Base-Backbone interact. energy: -0.105 local terms energy: -98.013551 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -309.501377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.501377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.501377 (E_RNA) where: Base-Base interactions energy: -214.014 where: short stacking energy: -89.665 Base-Backbone interact. energy: 0.789 local terms energy: -96.277112 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -291.607835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.607835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.607835 (E_RNA) where: Base-Base interactions energy: -194.963 where: short stacking energy: -84.431 Base-Backbone interact. energy: 0.076 local terms energy: -96.720055 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -23.466 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -124.251528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.251528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.251528 (E_RNA) where: Base-Base interactions energy: -49.967 where: short stacking energy: -35.967 Base-Backbone interact. energy: -1.413 local terms energy: -72.871522 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: 0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -118.844280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.844280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.844280 (E_RNA) where: Base-Base interactions energy: -53.527 where: short stacking energy: -30.448 Base-Backbone interact. energy: -0.452 local terms energy: -64.865209 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: 9.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -395.557695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.557695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.557695 (E_RNA) where: Base-Base interactions energy: -271.869 where: short stacking energy: -115.773 Base-Backbone interact. energy: -0.699 local terms energy: -122.989457 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -19.579 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: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -392.162560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.162560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.162560 (E_RNA) where: Base-Base interactions energy: -262.494 where: short stacking energy: -121.064 Base-Backbone interact. energy: 0.003 local terms energy: -129.671364 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -382.991969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.991969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.991969 (E_RNA) where: Base-Base interactions energy: -258.754 where: short stacking energy: -115.734 Base-Backbone interact. energy: -0.594 local terms energy: -123.643599 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -34.913 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: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -365.286133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.286133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.286133 (E_RNA) where: Base-Base interactions energy: -250.478 where: short stacking energy: -117.164 Base-Backbone interact. energy: -0.012 local terms energy: -114.796194 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -345.797002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.797002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.797002 (E_RNA) where: Base-Base interactions energy: -240.168 where: short stacking energy: -92.705 Base-Backbone interact. energy: -0.395 local terms energy: -105.233968 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -15.469 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -334.515994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.515994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.515994 (E_RNA) where: Base-Base interactions energy: -232.504 where: short stacking energy: -100.753 Base-Backbone interact. energy: 0.586 local terms energy: -102.598490 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -321.572751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.572751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.572751 (E_RNA) where: Base-Base interactions energy: -214.368 where: short stacking energy: -91.822 Base-Backbone interact. energy: -0.055 local terms energy: -107.150543 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -280.028645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.028645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.028645 (E_RNA) where: Base-Base interactions energy: -196.556 where: short stacking energy: -77.798 Base-Backbone interact. energy: 0.435 local terms energy: -83.907867 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -124.065595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.065595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.065595 (E_RNA) where: Base-Base interactions energy: -45.160 where: short stacking energy: -37.019 Base-Backbone interact. energy: 0.029 local terms energy: -78.934633 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -114.905764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.905764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.905764 (E_RNA) where: Base-Base interactions energy: -33.259 where: short stacking energy: -31.599 Base-Backbone interact. energy: -0.416 local terms energy: -81.231382 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -388.393654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.393654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.393654 (E_RNA) where: Base-Base interactions energy: -260.908 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.094 local terms energy: -127.391667 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -33.748 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -377.625592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.625592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.625592 (E_RNA) where: Base-Base interactions energy: -263.101 where: short stacking energy: -122.132 Base-Backbone interact. energy: -0.448 local terms energy: -114.076038 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -18.494 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: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -380.458490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.458490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.458490 (E_RNA) where: Base-Base interactions energy: -260.689 where: short stacking energy: -115.207 Base-Backbone interact. energy: -0.032 local terms energy: -119.737441 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -17.110 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: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -366.684729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.684729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.684729 (E_RNA) where: Base-Base interactions energy: -248.034 where: short stacking energy: -103.530 Base-Backbone interact. energy: -0.068 local terms energy: -118.582073 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -11.598 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: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -343.184636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.184636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.184636 (E_RNA) where: Base-Base interactions energy: -235.065 where: short stacking energy: -93.881 Base-Backbone interact. energy: -0.169 local terms energy: -107.951349 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -24.201 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: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -317.476955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.476955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.476955 (E_RNA) where: Base-Base interactions energy: -220.000 where: short stacking energy: -93.646 Base-Backbone interact. energy: -0.004 local terms energy: -97.473151 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -300.588443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.588443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.588443 (E_RNA) where: Base-Base interactions energy: -199.141 where: short stacking energy: -80.069 Base-Backbone interact. energy: -1.387 local terms energy: -100.061010 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -24.374 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: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -285.464188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.464188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.464188 (E_RNA) where: Base-Base interactions energy: -185.347 where: short stacking energy: -77.201 Base-Backbone interact. energy: -0.424 local terms energy: -99.693339 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -103.820361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.820361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.820361 (E_RNA) where: Base-Base interactions energy: -32.076 where: short stacking energy: -22.354 Base-Backbone interact. energy: 0.706 local terms energy: -72.450617 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: 2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -93.097931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.097931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.097931 (E_RNA) where: Base-Base interactions energy: -30.720 where: short stacking energy: -28.756 Base-Backbone interact. energy: -0.888 local terms energy: -61.490141 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: 3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -394.834749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.834749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.834749 (E_RNA) where: Base-Base interactions energy: -270.434 where: short stacking energy: -116.596 Base-Backbone interact. energy: -1.109 local terms energy: -123.291269 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -33.902 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: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -379.087214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.087214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.087214 (E_RNA) where: Base-Base interactions energy: -255.975 where: short stacking energy: -112.209 Base-Backbone interact. energy: -0.803 local terms energy: -122.309265 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -369.277685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.277685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.277685 (E_RNA) where: Base-Base interactions energy: -250.038 where: short stacking energy: -104.949 Base-Backbone interact. energy: -0.107 local terms energy: -119.133271 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -371.009912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.009912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.009912 (E_RNA) where: Base-Base interactions energy: -256.748 where: short stacking energy: -112.347 Base-Backbone interact. energy: -0.760 local terms energy: -113.502605 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -324.842212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.842212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.842212 (E_RNA) where: Base-Base interactions energy: -227.668 where: short stacking energy: -94.978 Base-Backbone interact. energy: -0.606 local terms energy: -96.568956 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -26.886 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: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -326.502013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.502013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.502013 (E_RNA) where: Base-Base interactions energy: -221.676 where: short stacking energy: -97.597 Base-Backbone interact. energy: -0.080 local terms energy: -104.746926 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -26.700 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: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -305.174002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.174002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.174002 (E_RNA) where: Base-Base interactions energy: -208.204 where: short stacking energy: -86.970 Base-Backbone interact. energy: -0.277 local terms energy: -96.692690 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -304.305127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.305127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.305127 (E_RNA) where: Base-Base interactions energy: -203.838 where: short stacking energy: -85.765 Base-Backbone interact. energy: -0.576 local terms energy: -99.890450 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -24.466 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -118.319749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.319749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.319749 (E_RNA) where: Base-Base interactions energy: -50.973 where: short stacking energy: -36.380 Base-Backbone interact. energy: 0.102 local terms energy: -67.448689 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -4.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -99.442421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.442421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.442421 (E_RNA) where: Base-Base interactions energy: -34.522 where: short stacking energy: -13.730 Base-Backbone interact. energy: -1.384 local terms energy: -63.536952 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: 6.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -395.804770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.804770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.804770 (E_RNA) where: Base-Base interactions energy: -276.043 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.099 local terms energy: -119.663340 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -381.235924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.235924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.235924 (E_RNA) where: Base-Base interactions energy: -256.959 where: short stacking energy: -113.222 Base-Backbone interact. energy: -0.012 local terms energy: -124.265467 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -380.610404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.610404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.610404 (E_RNA) where: Base-Base interactions energy: -265.282 where: short stacking energy: -122.998 Base-Backbone interact. energy: -0.283 local terms energy: -115.045812 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -33.962 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: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -370.479992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.479992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.479992 (E_RNA) where: Base-Base interactions energy: -262.287 where: short stacking energy: -116.609 Base-Backbone interact. energy: 0.062 local terms energy: -108.254927 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -16.470 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: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -326.382205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.382205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.382205 (E_RNA) where: Base-Base interactions energy: -220.872 where: short stacking energy: -100.745 Base-Backbone interact. energy: -0.358 local terms energy: -105.152168 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -344.348027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.348027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.348027 (E_RNA) where: Base-Base interactions energy: -235.990 where: short stacking energy: -106.853 Base-Backbone interact. energy: -0.013 local terms energy: -108.345485 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -317.549428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.549428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.549428 (E_RNA) where: Base-Base interactions energy: -215.016 where: short stacking energy: -94.682 Base-Backbone interact. energy: 0.139 local terms energy: -102.671494 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -13.902 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: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -309.011392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.011392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.011392 (E_RNA) where: Base-Base interactions energy: -212.790 where: short stacking energy: -93.438 Base-Backbone interact. energy: -0.348 local terms energy: -95.873660 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -26.701 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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -120.822297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.822297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.822297 (E_RNA) where: Base-Base interactions energy: -47.180 where: short stacking energy: -42.850 Base-Backbone interact. energy: -1.233 local terms energy: -72.409563 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -105.479782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.479782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.479782 (E_RNA) where: Base-Base interactions energy: -44.192 where: short stacking energy: -34.992 Base-Backbone interact. energy: 0.617 local terms energy: -61.905092 where: bonds (distance) C4'-P energy: -5.221 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: 2.680 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: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -394.442625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.442625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.442625 (E_RNA) where: Base-Base interactions energy: -261.623 where: short stacking energy: -118.000 Base-Backbone interact. energy: -0.556 local terms energy: -132.263663 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -20.475 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: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -381.196934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.196934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.196934 (E_RNA) where: Base-Base interactions energy: -257.396 where: short stacking energy: -110.197 Base-Backbone interact. energy: -1.284 local terms energy: -122.516778 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -374.697206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.697206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.697206 (E_RNA) where: Base-Base interactions energy: -256.427 where: short stacking energy: -114.963 Base-Backbone interact. energy: -0.004 local terms energy: -118.266423 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -366.860185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.860185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.860185 (E_RNA) where: Base-Base interactions energy: -244.855 where: short stacking energy: -113.118 Base-Backbone interact. energy: -0.071 local terms energy: -121.933409 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -363.983068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.983068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.983068 (E_RNA) where: Base-Base interactions energy: -244.679 where: short stacking energy: -114.309 Base-Backbone interact. energy: -0.713 local terms energy: -118.590506 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -18.542 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: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -326.066561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.066561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.066561 (E_RNA) where: Base-Base interactions energy: -225.134 where: short stacking energy: -92.413 Base-Backbone interact. energy: -0.165 local terms energy: -100.767522 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -306.575431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.575431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.575431 (E_RNA) where: Base-Base interactions energy: -200.787 where: short stacking energy: -82.710 Base-Backbone interact. energy: 0.107 local terms energy: -105.895606 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -292.053514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.053514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.053514 (E_RNA) where: Base-Base interactions energy: -192.951 where: short stacking energy: -73.325 Base-Backbone interact. energy: -0.201 local terms energy: -98.901995 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -22.469 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: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -118.617009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.617009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.617009 (E_RNA) where: Base-Base interactions energy: -43.718 where: short stacking energy: -37.567 Base-Backbone interact. energy: -0.512 local terms energy: -74.387368 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -10.003 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: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -116.264007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.264007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.264007 (E_RNA) where: Base-Base interactions energy: -43.901 where: short stacking energy: -39.178 Base-Backbone interact. energy: -1.512 local terms energy: -70.851187 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -390.129624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.129624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.129624 (E_RNA) where: Base-Base interactions energy: -261.579 where: short stacking energy: -123.128 Base-Backbone interact. energy: -0.140 local terms energy: -128.410596 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -20.498 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: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -397.507517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.507517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.507517 (E_RNA) where: Base-Base interactions energy: -262.079 where: short stacking energy: -118.532 Base-Backbone interact. energy: -1.174 local terms energy: -134.254731 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -377.296612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.296612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.296612 (E_RNA) where: Base-Base interactions energy: -257.008 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.023 local terms energy: -120.264837 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -373.616499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.616499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.616499 (E_RNA) where: Base-Base interactions energy: -253.497 where: short stacking energy: -114.517 Base-Backbone interact. energy: 0.160 local terms energy: -120.279339 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -365.695788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.695788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.695788 (E_RNA) where: Base-Base interactions energy: -245.958 where: short stacking energy: -115.982 Base-Backbone interact. energy: -0.062 local terms energy: -119.675775 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -327.618720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.618720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.618720 (E_RNA) where: Base-Base interactions energy: -216.401 where: short stacking energy: -82.581 Base-Backbone interact. energy: -0.147 local terms energy: -111.071543 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -25.863 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: 393 Temperature: 1.200000 Total energy: -329.020711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.020711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.020711 (E_RNA) where: Base-Base interactions energy: -222.763 where: short stacking energy: -85.998 Base-Backbone interact. energy: -0.285 local terms energy: -105.972463 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -287.650797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.650797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.650797 (E_RNA) where: Base-Base interactions energy: -184.547 where: short stacking energy: -82.363 Base-Backbone interact. energy: -0.566 local terms energy: -102.537919 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -125.804637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.804637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.804637 (E_RNA) where: Base-Base interactions energy: -53.575 where: short stacking energy: -36.041 Base-Backbone interact. energy: -0.183 local terms energy: -72.046646 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: 0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -104.292943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.292943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.292943 (E_RNA) where: Base-Base interactions energy: -32.554 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.167 local terms energy: -71.571590 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -5.800 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: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -393.222862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.222862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.222862 (E_RNA) where: Base-Base interactions energy: -267.337 where: short stacking energy: -116.788 Base-Backbone interact. energy: -0.008 local terms energy: -125.877127 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -380.175050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.175050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.175050 (E_RNA) where: Base-Base interactions energy: -258.989 where: short stacking energy: -103.546 Base-Backbone interact. energy: -0.067 local terms energy: -121.119302 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -35.342 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: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -379.685557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.685557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.685557 (E_RNA) where: Base-Base interactions energy: -265.050 where: short stacking energy: -118.995 Base-Backbone interact. energy: -0.416 local terms energy: -114.219141 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -37.198 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: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -366.287556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.287556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.287556 (E_RNA) where: Base-Base interactions energy: -248.130 where: short stacking energy: -107.161 Base-Backbone interact. energy: -0.679 local terms energy: -117.478216 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -35.379 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: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -370.827385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.827385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.827385 (E_RNA) where: Base-Base interactions energy: -254.255 where: short stacking energy: -112.519 Base-Backbone interact. energy: -0.062 local terms energy: -116.510623 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -39.944 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: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -329.963486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.963486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.963486 (E_RNA) where: Base-Base interactions energy: -223.883 where: short stacking energy: -82.868 Base-Backbone interact. energy: -0.740 local terms energy: -105.340048 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -15.020 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: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -325.374234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.374234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.374234 (E_RNA) where: Base-Base interactions energy: -225.050 where: short stacking energy: -86.901 Base-Backbone interact. energy: -0.029 local terms energy: -100.295530 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -307.874679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.874679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.874679 (E_RNA) where: Base-Base interactions energy: -213.175 where: short stacking energy: -86.575 Base-Backbone interact. energy: -0.831 local terms energy: -93.869533 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -110.961241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.961241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.961241 (E_RNA) where: Base-Base interactions energy: -34.951 where: short stacking energy: -32.949 Base-Backbone interact. energy: -0.107 local terms energy: -75.903618 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -107.824994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.824994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.824994 (E_RNA) where: Base-Base interactions energy: -38.040 where: short stacking energy: -27.290 Base-Backbone interact. energy: -0.407 local terms energy: -69.377957 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: 1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -389.656905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.656905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.656905 (E_RNA) where: Base-Base interactions energy: -262.962 where: short stacking energy: -127.440 Base-Backbone interact. energy: -0.013 local terms energy: -126.681895 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -36.059 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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -390.347073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.347073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.347073 (E_RNA) where: Base-Base interactions energy: -271.235 where: short stacking energy: -127.829 Base-Backbone interact. energy: -0.042 local terms energy: -119.069926 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -366.392339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.392339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.392339 (E_RNA) where: Base-Base interactions energy: -251.770 where: short stacking energy: -113.445 Base-Backbone interact. energy: -0.048 local terms energy: -114.574751 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -32.475 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: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -375.866375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.866375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.866375 (E_RNA) where: Base-Base interactions energy: -258.530 where: short stacking energy: -110.658 Base-Backbone interact. energy: -0.007 local terms energy: -117.329388 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -357.860445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.860445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.860445 (E_RNA) where: Base-Base interactions energy: -251.556 where: short stacking energy: -107.525 Base-Backbone interact. energy: -0.021 local terms energy: -106.283590 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -32.739 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: 395 Temperature: 1.150000 Total energy: -303.542347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.542347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.542347 (E_RNA) where: Base-Base interactions energy: -213.064 where: short stacking energy: -82.649 Base-Backbone interact. energy: -0.582 local terms energy: -89.896128 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -314.847281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.847281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.847281 (E_RNA) where: Base-Base interactions energy: -211.475 where: short stacking energy: -89.937 Base-Backbone interact. energy: -0.252 local terms energy: -103.120584 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -25.781 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: 395 Temperature: 1.250000 Total energy: -292.434875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.434875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.434875 (E_RNA) where: Base-Base interactions energy: -188.049 where: short stacking energy: -74.114 Base-Backbone interact. energy: -0.897 local terms energy: -103.488989 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -20.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -113.551192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.551192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.551192 (E_RNA) where: Base-Base interactions energy: -51.494 where: short stacking energy: -42.722 Base-Backbone interact. energy: -1.362 local terms energy: -60.695002 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -111.514857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.514857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.514857 (E_RNA) where: Base-Base interactions energy: -39.820 where: short stacking energy: -34.584 Base-Backbone interact. energy: -0.147 local terms energy: -71.547628 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -11.294 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: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -393.654428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.654428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.654428 (E_RNA) where: Base-Base interactions energy: -261.345 where: short stacking energy: -113.247 Base-Backbone interact. energy: -0.068 local terms energy: -132.241471 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.003 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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -388.101169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.101169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.101169 (E_RNA) where: Base-Base interactions energy: -255.420 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.434 local terms energy: -132.248082 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -384.388912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.388912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.388912 (E_RNA) where: Base-Base interactions energy: -260.826 where: short stacking energy: -117.824 Base-Backbone interact. energy: -2.363 local terms energy: -121.200178 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -362.709202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.709202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.709202 (E_RNA) where: Base-Base interactions energy: -247.408 where: short stacking energy: -106.170 Base-Backbone interact. energy: -0.324 local terms energy: -114.977769 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -357.434553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.434553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.434553 (E_RNA) where: Base-Base interactions energy: -237.480 where: short stacking energy: -102.559 Base-Backbone interact. energy: -0.140 local terms energy: -119.814619 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -324.556119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.556119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.556119 (E_RNA) where: Base-Base interactions energy: -214.259 where: short stacking energy: -83.223 Base-Backbone interact. energy: -0.575 local terms energy: -109.721825 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -293.672427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.672427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.672427 (E_RNA) where: Base-Base interactions energy: -206.469 where: short stacking energy: -73.552 Base-Backbone interact. energy: -0.460 local terms energy: -86.743598 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -309.850047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.850047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.850047 (E_RNA) where: Base-Base interactions energy: -221.911 where: short stacking energy: -91.396 Base-Backbone interact. energy: -0.098 local terms energy: -87.841545 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -25.021 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: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -118.553191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.553191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.553191 (E_RNA) where: Base-Base interactions energy: -45.747 where: short stacking energy: -37.271 Base-Backbone interact. energy: 0.839 local terms energy: -73.645506 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -104.491075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.491075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.491075 (E_RNA) where: Base-Base interactions energy: -32.884 where: short stacking energy: -23.508 Base-Backbone interact. energy: 0.393 local terms energy: -72.000021 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: 3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -385.455296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.455296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.455296 (E_RNA) where: Base-Base interactions energy: -259.241 where: short stacking energy: -119.580 Base-Backbone interact. energy: -0.007 local terms energy: -126.207479 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -376.541141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.541141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.541141 (E_RNA) where: Base-Base interactions energy: -256.871 where: short stacking energy: -107.530 Base-Backbone interact. energy: -0.052 local terms energy: -119.618194 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -31.864 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: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -374.833428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.833428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.833428 (E_RNA) where: Base-Base interactions energy: -251.407 where: short stacking energy: -112.719 Base-Backbone interact. energy: -0.001 local terms energy: -123.424863 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -33.545 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: 397 Temperature: 1.050000 Total energy: -362.180535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.180535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.180535 (E_RNA) where: Base-Base interactions energy: -240.804 where: short stacking energy: -105.102 Base-Backbone interact. energy: 0.006 local terms energy: -121.382683 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -344.847479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.847479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.847479 (E_RNA) where: Base-Base interactions energy: -227.192 where: short stacking energy: -96.223 Base-Backbone interact. energy: -0.079 local terms energy: -117.576808 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -306.035548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.035548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.035548 (E_RNA) where: Base-Base interactions energy: -217.406 where: short stacking energy: -87.946 Base-Backbone interact. energy: -1.062 local terms energy: -87.567342 where: bonds (distance) C4'-P energy: -10.850 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -13.166 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: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -312.536204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.536204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.536204 (E_RNA) where: Base-Base interactions energy: -208.092 where: short stacking energy: -80.310 Base-Backbone interact. energy: -0.292 local terms energy: -104.152546 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -310.372453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.372453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.372453 (E_RNA) where: Base-Base interactions energy: -211.731 where: short stacking energy: -82.022 Base-Backbone interact. energy: -0.771 local terms energy: -97.870217 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -22.211 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: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -109.563152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.563152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.563152 (E_RNA) where: Base-Base interactions energy: -38.474 where: short stacking energy: -36.504 Base-Backbone interact. energy: -0.116 local terms energy: -70.973140 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -112.044951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.044951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.044951 (E_RNA) where: Base-Base interactions energy: -47.256 where: short stacking energy: -30.388 Base-Backbone interact. energy: -0.316 local terms energy: -64.472850 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: 3.320 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: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -386.770029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.770029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.770029 (E_RNA) where: Base-Base interactions energy: -261.153 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.704 local terms energy: -124.912544 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -16.486 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: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -377.747530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.747530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.747530 (E_RNA) where: Base-Base interactions energy: -263.369 where: short stacking energy: -111.987 Base-Backbone interact. energy: -0.141 local terms energy: -114.238036 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -377.935853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.935853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.935853 (E_RNA) where: Base-Base interactions energy: -258.758 where: short stacking energy: -102.467 Base-Backbone interact. energy: -0.029 local terms energy: -119.148960 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -33.294 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: 398 Temperature: 1.050000 Total energy: -386.953937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.953937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.953937 (E_RNA) where: Base-Base interactions energy: -260.562 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.019 local terms energy: -126.372921 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -34.529 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: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -359.350307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.350307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.350307 (E_RNA) where: Base-Base interactions energy: -246.046 where: short stacking energy: -108.653 Base-Backbone interact. energy: -0.028 local terms energy: -113.275855 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -18.135 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -297.658667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.658667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.658667 (E_RNA) where: Base-Base interactions energy: -207.491 where: short stacking energy: -78.638 Base-Backbone interact. energy: -1.095 local terms energy: -89.073312 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -315.979590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.979590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.979590 (E_RNA) where: Base-Base interactions energy: -214.370 where: short stacking energy: -80.036 Base-Backbone interact. energy: -0.694 local terms energy: -100.915385 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -12.750 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -297.453122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.453122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.453122 (E_RNA) where: Base-Base interactions energy: -202.010 where: short stacking energy: -77.658 Base-Backbone interact. energy: -0.004 local terms energy: -95.439285 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -113.118022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.118022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.118022 (E_RNA) where: Base-Base interactions energy: -32.494 where: short stacking energy: -32.362 Base-Backbone interact. energy: -0.149 local terms energy: -80.475167 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -114.946572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.946572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.946572 (E_RNA) where: Base-Base interactions energy: -45.216 where: short stacking energy: -34.446 Base-Backbone interact. energy: -0.407 local terms energy: -69.322708 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -381.080531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.080531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.080531 (E_RNA) where: Base-Base interactions energy: -259.739 where: short stacking energy: -110.026 Base-Backbone interact. energy: -0.514 local terms energy: -120.828248 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -382.753809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.753809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.753809 (E_RNA) where: Base-Base interactions energy: -255.701 where: short stacking energy: -112.702 Base-Backbone interact. energy: -0.432 local terms energy: -126.619882 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -34.967 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: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -389.192725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.192725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.192725 (E_RNA) where: Base-Base interactions energy: -266.502 where: short stacking energy: -119.172 Base-Backbone interact. energy: -0.167 local terms energy: -122.523905 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -380.618684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.618684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.618684 (E_RNA) where: Base-Base interactions energy: -252.414 where: short stacking energy: -118.558 Base-Backbone interact. energy: -0.026 local terms energy: -128.178785 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -364.434572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.434572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.434572 (E_RNA) where: Base-Base interactions energy: -233.583 where: short stacking energy: -103.395 Base-Backbone interact. energy: -0.220 local terms energy: -130.630954 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -36.353 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: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -322.778630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.778630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.778630 (E_RNA) where: Base-Base interactions energy: -221.754 where: short stacking energy: -96.124 Base-Backbone interact. energy: -0.339 local terms energy: -100.685102 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -310.637852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.637852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.637852 (E_RNA) where: Base-Base interactions energy: -203.143 where: short stacking energy: -86.326 Base-Backbone interact. energy: -0.517 local terms energy: -106.978478 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -307.751392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.751392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.751392 (E_RNA) where: Base-Base interactions energy: -220.474 where: short stacking energy: -84.632 Base-Backbone interact. energy: -0.064 local terms energy: -87.212492 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -118.689824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.689824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.689824 (E_RNA) where: Base-Base interactions energy: -46.465 where: short stacking energy: -35.799 Base-Backbone interact. energy: -0.174 local terms energy: -72.051167 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -4.458 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: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -107.002496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.002496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.002496 (E_RNA) where: Base-Base interactions energy: -46.588 where: short stacking energy: -27.649 Base-Backbone interact. energy: -0.750 local terms energy: -59.665084 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -392.877853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.877853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.877853 (E_RNA) where: Base-Base interactions energy: -268.538 where: short stacking energy: -126.032 Base-Backbone interact. energy: -0.145 local terms energy: -124.195429 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -387.524968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.524968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.524968 (E_RNA) where: Base-Base interactions energy: -257.625 where: short stacking energy: -115.227 Base-Backbone interact. energy: -0.003 local terms energy: -129.897411 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -375.529663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.529663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.529663 (E_RNA) where: Base-Base interactions energy: -260.555 where: short stacking energy: -116.223 Base-Backbone interact. energy: -0.178 local terms energy: -114.796782 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -34.417 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: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -375.588051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.588051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.588051 (E_RNA) where: Base-Base interactions energy: -250.233 where: short stacking energy: -114.554 Base-Backbone interact. energy: -0.122 local terms energy: -125.232813 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -339.177392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.177392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.177392 (E_RNA) where: Base-Base interactions energy: -227.217 where: short stacking energy: -100.081 Base-Backbone interact. energy: -0.152 local terms energy: -111.807500 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -352.890580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.890580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.890580 (E_RNA) where: Base-Base interactions energy: -243.493 where: short stacking energy: -115.056 Base-Backbone interact. energy: 0.283 local terms energy: -109.680410 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -33.551 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: 400 Temperature: 1.200000 Total energy: -319.082754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.082754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.082754 (E_RNA) where: Base-Base interactions energy: -214.665 where: short stacking energy: -90.883 Base-Backbone interact. energy: -0.742 local terms energy: -103.675736 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -29.582 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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -319.364011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.364011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.364011 (E_RNA) where: Base-Base interactions energy: -208.014 where: short stacking energy: -93.954 Base-Backbone interact. energy: -0.103 local terms energy: -111.246997 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -14.921 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: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -129.639299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.639299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.639299 (E_RNA) where: Base-Base interactions energy: -45.608 where: short stacking energy: -45.905 Base-Backbone interact. energy: -0.111 local terms energy: -83.920626 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -105.718220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.718220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.718220 (E_RNA) where: Base-Base interactions energy: -30.400 where: short stacking energy: -26.874 Base-Backbone interact. energy: 0.837 local terms energy: -76.154961 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: 1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -388.065159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.065159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.065159 (E_RNA) where: Base-Base interactions energy: -259.713 where: short stacking energy: -120.591 Base-Backbone interact. energy: -0.932 local terms energy: -127.419628 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -36.607 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: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -391.472769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.472769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.472769 (E_RNA) where: Base-Base interactions energy: -265.500 where: short stacking energy: -119.816 Base-Backbone interact. energy: -0.484 local terms energy: -125.488713 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -18.276 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: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -375.430366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.430366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.430366 (E_RNA) where: Base-Base interactions energy: -258.558 where: short stacking energy: -113.922 Base-Backbone interact. energy: 0.227 local terms energy: -117.099676 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -35.467 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -366.048429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.048429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.048429 (E_RNA) where: Base-Base interactions energy: -243.606 where: short stacking energy: -109.157 Base-Backbone interact. energy: -0.005 local terms energy: -122.437881 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -31.791 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: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -325.527300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.527300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.527300 (E_RNA) where: Base-Base interactions energy: -224.262 where: short stacking energy: -96.965 Base-Backbone interact. energy: -0.102 local terms energy: -101.163243 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -318.859276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.859276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.859276 (E_RNA) where: Base-Base interactions energy: -215.271 where: short stacking energy: -89.175 Base-Backbone interact. energy: -0.007 local terms energy: -103.581514 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -359.643907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.643907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.643907 (E_RNA) where: Base-Base interactions energy: -240.613 where: short stacking energy: -103.980 Base-Backbone interact. energy: -0.536 local terms energy: -118.494183 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -19.978 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: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -292.333327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.333327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.333327 (E_RNA) where: Base-Base interactions energy: -192.318 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.302 local terms energy: -99.712805 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -122.469541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.469541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.469541 (E_RNA) where: Base-Base interactions energy: -48.462 where: short stacking energy: -29.273 Base-Backbone interact. energy: -0.709 local terms energy: -73.298967 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -125.422882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.422882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.422882 (E_RNA) where: Base-Base interactions energy: -48.169 where: short stacking energy: -47.478 Base-Backbone interact. energy: -0.273 local terms energy: -76.981763 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -396.942330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.942330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.942330 (E_RNA) where: Base-Base interactions energy: -276.065 where: short stacking energy: -123.679 Base-Backbone interact. energy: -0.685 local terms energy: -120.192478 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -38.701 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: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -384.439179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.439179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.439179 (E_RNA) where: Base-Base interactions energy: -258.945 where: short stacking energy: -113.440 Base-Backbone interact. energy: -0.148 local terms energy: -125.346429 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -376.843882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.843882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.843882 (E_RNA) where: Base-Base interactions energy: -262.281 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.070 local terms energy: -114.492692 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -373.742001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.742001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.742001 (E_RNA) where: Base-Base interactions energy: -258.096 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.470 local terms energy: -115.176863 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -333.542258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.542258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.542258 (E_RNA) where: Base-Base interactions energy: -221.918 where: short stacking energy: -82.745 Base-Backbone interact. energy: -0.333 local terms energy: -111.291166 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -322.416283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.416283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.416283 (E_RNA) where: Base-Base interactions energy: -220.367 where: short stacking energy: -85.922 Base-Backbone interact. energy: -1.435 local terms energy: -100.613803 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -23.852 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: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -353.650891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.650891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.650891 (E_RNA) where: Base-Base interactions energy: -232.507 where: short stacking energy: -104.999 Base-Backbone interact. energy: -0.018 local terms energy: -121.125579 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -282.409178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.409178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.409178 (E_RNA) where: Base-Base interactions energy: -200.738 where: short stacking energy: -81.175 Base-Backbone interact. energy: -0.373 local terms energy: -81.298038 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -108.336928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.336928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.336928 (E_RNA) where: Base-Base interactions energy: -27.341 where: short stacking energy: -25.422 Base-Backbone interact. energy: -0.458 local terms energy: -80.538387 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -17.369 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: 402 Temperature: 1.350000 Total energy: -115.793892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.793892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.793892 (E_RNA) where: Base-Base interactions energy: -56.512 where: short stacking energy: -48.328 Base-Backbone interact. energy: 0.463 local terms energy: -59.744966 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -9.867 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -399.948145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.948145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.948145 (E_RNA) where: Base-Base interactions energy: -267.752 where: short stacking energy: -124.717 Base-Backbone interact. energy: -0.003 local terms energy: -132.193013 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -384.167200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.167200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.167200 (E_RNA) where: Base-Base interactions energy: -268.387 where: short stacking energy: -113.086 Base-Backbone interact. energy: -0.156 local terms energy: -115.623946 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -19.042 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: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -386.494314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.494314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.494314 (E_RNA) where: Base-Base interactions energy: -256.000 where: short stacking energy: -118.457 Base-Backbone interact. energy: -0.217 local terms energy: -130.277561 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -39.401 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: 403 Temperature: 1.050000 Total energy: -366.557172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.557172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.557172 (E_RNA) where: Base-Base interactions energy: -248.428 where: short stacking energy: -104.504 Base-Backbone interact. energy: -0.682 local terms energy: -117.447075 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -324.207391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.207391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.207391 (E_RNA) where: Base-Base interactions energy: -210.396 where: short stacking energy: -86.053 Base-Backbone interact. energy: -0.038 local terms energy: -113.774160 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -31.306 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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -349.446080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.446080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.446080 (E_RNA) where: Base-Base interactions energy: -246.047 where: short stacking energy: -109.755 Base-Backbone interact. energy: -0.708 local terms energy: -102.690879 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -290.130747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.130747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.130747 (E_RNA) where: Base-Base interactions energy: -199.969 where: short stacking energy: -77.418 Base-Backbone interact. energy: -0.623 local terms energy: -89.539066 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -282.024957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.024957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.024957 (E_RNA) where: Base-Base interactions energy: -197.370 where: short stacking energy: -80.423 Base-Backbone interact. energy: -0.350 local terms energy: -84.304459 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -15.222 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: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -108.435991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.435991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.435991 (E_RNA) where: Base-Base interactions energy: -38.646 where: short stacking energy: -28.919 Base-Backbone interact. energy: -0.483 local terms energy: -69.306799 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: 4.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -108.515336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.515336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.515336 (E_RNA) where: Base-Base interactions energy: -34.736 where: short stacking energy: -34.398 Base-Backbone interact. energy: -0.371 local terms energy: -73.408603 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -386.058008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.058008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.058008 (E_RNA) where: Base-Base interactions energy: -264.275 where: short stacking energy: -120.118 Base-Backbone interact. energy: -0.127 local terms energy: -121.656102 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -34.757 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: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -382.491191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.491191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.491191 (E_RNA) where: Base-Base interactions energy: -256.517 where: short stacking energy: -110.234 Base-Backbone interact. energy: -0.639 local terms energy: -125.334367 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -377.788869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.788869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.788869 (E_RNA) where: Base-Base interactions energy: -256.995 where: short stacking energy: -112.582 Base-Backbone interact. energy: -0.107 local terms energy: -120.686674 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -367.223062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.223062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.223062 (E_RNA) where: Base-Base interactions energy: -252.472 where: short stacking energy: -112.924 Base-Backbone interact. energy: -0.218 local terms energy: -114.533096 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -35.869 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: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -370.223284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.223284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.223284 (E_RNA) where: Base-Base interactions energy: -267.138 where: short stacking energy: -110.145 Base-Backbone interact. energy: -0.005 local terms energy: -103.080017 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -294.718422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.718422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.718422 (E_RNA) where: Base-Base interactions energy: -203.518 where: short stacking energy: -73.483 Base-Backbone interact. energy: 0.152 local terms energy: -91.353205 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -284.054111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.054111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.054111 (E_RNA) where: Base-Base interactions energy: -199.550 where: short stacking energy: -80.800 Base-Backbone interact. energy: 0.389 local terms energy: -84.893323 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -279.060069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.060069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.060069 (E_RNA) where: Base-Base interactions energy: -187.131 where: short stacking energy: -84.021 Base-Backbone interact. energy: 0.533 local terms energy: -92.461617 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -122.178486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.178486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.178486 (E_RNA) where: Base-Base interactions energy: -61.362 where: short stacking energy: -36.588 Base-Backbone interact. energy: -0.501 local terms energy: -60.316222 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: 3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -109.652032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.652032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.652032 (E_RNA) where: Base-Base interactions energy: -43.749 where: short stacking energy: -28.401 Base-Backbone interact. energy: 2.675 local terms energy: -68.578420 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -382.471487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.471487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.471487 (E_RNA) where: Base-Base interactions energy: -260.124 where: short stacking energy: -114.413 Base-Backbone interact. energy: 0.188 local terms energy: -122.535007 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -33.792 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: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -388.548052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.548052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.548052 (E_RNA) where: Base-Base interactions energy: -267.647 where: short stacking energy: -119.185 Base-Backbone interact. energy: -0.287 local terms energy: -120.613922 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -36.381 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: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -379.469056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.469056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.469056 (E_RNA) where: Base-Base interactions energy: -261.247 where: short stacking energy: -121.638 Base-Backbone interact. energy: -0.472 local terms energy: -117.749544 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -34.385 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: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -358.170928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.170928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.170928 (E_RNA) where: Base-Base interactions energy: -245.714 where: short stacking energy: -111.316 Base-Backbone interact. energy: 0.308 local terms energy: -112.764627 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -32.429 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: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -367.559522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.559522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.559522 (E_RNA) where: Base-Base interactions energy: -247.902 where: short stacking energy: -116.960 Base-Backbone interact. energy: -0.003 local terms energy: -119.654480 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -16.202 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: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -315.797775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.797775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.797775 (E_RNA) where: Base-Base interactions energy: -202.006 where: short stacking energy: -92.753 Base-Backbone interact. energy: -0.074 local terms energy: -113.718241 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -304.647378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.647378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.647378 (E_RNA) where: Base-Base interactions energy: -208.273 where: short stacking energy: -84.765 Base-Backbone interact. energy: -0.803 local terms energy: -95.571269 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -24.311 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: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -299.771843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.771843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.771843 (E_RNA) where: Base-Base interactions energy: -201.269 where: short stacking energy: -85.484 Base-Backbone interact. energy: -0.131 local terms energy: -98.370971 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -100.866650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.866650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.866650 (E_RNA) where: Base-Base interactions energy: -34.821 where: short stacking energy: -27.940 Base-Backbone interact. energy: -0.672 local terms energy: -65.373678 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: 4.456 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: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -108.224150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.224150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.224150 (E_RNA) where: Base-Base interactions energy: -40.542 where: short stacking energy: -40.542 Base-Backbone interact. energy: -0.324 local terms energy: -67.357860 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: 2.358 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: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -393.811848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.811848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.811848 (E_RNA) where: Base-Base interactions energy: -267.493 where: short stacking energy: -118.770 Base-Backbone interact. energy: -2.633 local terms energy: -123.685210 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -385.389243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.389243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.389243 (E_RNA) where: Base-Base interactions energy: -261.529 where: short stacking energy: -117.719 Base-Backbone interact. energy: 0.796 local terms energy: -124.656042 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -365.774641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.774641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.774641 (E_RNA) where: Base-Base interactions energy: -244.719 where: short stacking energy: -103.293 Base-Backbone interact. energy: -0.085 local terms energy: -120.970974 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -19.168 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: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -372.377556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.377556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.377556 (E_RNA) where: Base-Base interactions energy: -253.675 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.035 local terms energy: -118.667751 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -364.265339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.265339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.265339 (E_RNA) where: Base-Base interactions energy: -250.758 where: short stacking energy: -118.056 Base-Backbone interact. energy: -0.622 local terms energy: -112.885806 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -324.278698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.278698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.278698 (E_RNA) where: Base-Base interactions energy: -221.592 where: short stacking energy: -91.617 Base-Backbone interact. energy: -0.133 local terms energy: -102.554248 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -333.007205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.007205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.007205 (E_RNA) where: Base-Base interactions energy: -226.123 where: short stacking energy: -87.812 Base-Backbone interact. energy: -0.115 local terms energy: -106.769126 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -15.425 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: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -298.124315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.124315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.124315 (E_RNA) where: Base-Base interactions energy: -192.045 where: short stacking energy: -76.879 Base-Backbone interact. energy: 3.238 local terms energy: -109.317032 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -104.246189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.246189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.246189 (E_RNA) where: Base-Base interactions energy: -34.679 where: short stacking energy: -28.045 Base-Backbone interact. energy: -0.517 local terms energy: -69.050584 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: 4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -127.950906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.950906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.950906 (E_RNA) where: Base-Base interactions energy: -62.158 where: short stacking energy: -23.428 Base-Backbone interact. energy: -0.319 local terms energy: -65.473588 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -399.596732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.596732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.596732 (E_RNA) where: Base-Base interactions energy: -277.120 where: short stacking energy: -119.304 Base-Backbone interact. energy: -1.191 local terms energy: -121.285978 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -383.961111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.961111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.961111 (E_RNA) where: Base-Base interactions energy: -257.866 where: short stacking energy: -115.162 Base-Backbone interact. energy: -0.190 local terms energy: -125.905192 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -361.760085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.760085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.760085 (E_RNA) where: Base-Base interactions energy: -244.574 where: short stacking energy: -113.802 Base-Backbone interact. energy: -0.252 local terms energy: -116.933690 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -340.022295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.022295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.022295 (E_RNA) where: Base-Base interactions energy: -224.317 where: short stacking energy: -105.008 Base-Backbone interact. energy: -0.031 local terms energy: -115.674779 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -30.663 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: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -370.899013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.899013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.899013 (E_RNA) where: Base-Base interactions energy: -248.875 where: short stacking energy: -111.362 Base-Backbone interact. energy: -0.010 local terms energy: -122.014327 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -325.267829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.267829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.267829 (E_RNA) where: Base-Base interactions energy: -228.771 where: short stacking energy: -99.747 Base-Backbone interact. energy: -0.129 local terms energy: -96.368310 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -305.311946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.311946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.311946 (E_RNA) where: Base-Base interactions energy: -213.333 where: short stacking energy: -88.854 Base-Backbone interact. energy: -0.350 local terms energy: -91.629208 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -10.849 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: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -298.277205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.277205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.277205 (E_RNA) where: Base-Base interactions energy: -202.862 where: short stacking energy: -76.802 Base-Backbone interact. energy: -0.291 local terms energy: -95.124613 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -22.497 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: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -119.885670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.885670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.885670 (E_RNA) where: Base-Base interactions energy: -46.513 where: short stacking energy: -41.566 Base-Backbone interact. energy: 0.668 local terms energy: -74.040278 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -113.964133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.964133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.964133 (E_RNA) where: Base-Base interactions energy: -52.535 where: short stacking energy: -31.343 Base-Backbone interact. energy: -0.729 local terms energy: -60.700289 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: 4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -390.154377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.154377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.154377 (E_RNA) where: Base-Base interactions energy: -262.022 where: short stacking energy: -112.359 Base-Backbone interact. energy: -0.261 local terms energy: -127.871893 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -36.132 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: 408 Temperature: 0.950000 Total energy: -396.488383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.488383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.488383 (E_RNA) where: Base-Base interactions energy: -270.644 where: short stacking energy: -122.631 Base-Backbone interact. energy: -1.722 local terms energy: -124.122103 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -35.856 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: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -373.784781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.784781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.784781 (E_RNA) where: Base-Base interactions energy: -250.781 where: short stacking energy: -119.597 Base-Backbone interact. energy: -0.081 local terms energy: -122.922358 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -19.505 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: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -354.959167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.959167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.959167 (E_RNA) where: Base-Base interactions energy: -244.260 where: short stacking energy: -106.278 Base-Backbone interact. energy: -0.077 local terms energy: -110.622238 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -29.773 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: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -328.236576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.236576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.236576 (E_RNA) where: Base-Base interactions energy: -230.543 where: short stacking energy: -100.339 Base-Backbone interact. energy: -0.002 local terms energy: -97.691375 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -30.070 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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -341.618219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.618219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.618219 (E_RNA) where: Base-Base interactions energy: -232.015 where: short stacking energy: -95.203 Base-Backbone interact. energy: 1.223 local terms energy: -110.826705 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -28.137 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: 408 Temperature: 1.200000 Total energy: -301.713932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.713932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.713932 (E_RNA) where: Base-Base interactions energy: -202.026 where: short stacking energy: -90.277 Base-Backbone interact. energy: -0.474 local terms energy: -99.213336 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -22.857 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: 408 Temperature: 1.250000 Total energy: -304.051035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.051035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.051035 (E_RNA) where: Base-Base interactions energy: -211.892 where: short stacking energy: -93.047 Base-Backbone interact. energy: -0.129 local terms energy: -92.030585 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -118.366113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.366113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.366113 (E_RNA) where: Base-Base interactions energy: -60.180 where: short stacking energy: -14.780 Base-Backbone interact. energy: 0.353 local terms energy: -58.538733 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -8.463 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: 6.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -110.102263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.102263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.102263 (E_RNA) where: Base-Base interactions energy: -23.678 where: short stacking energy: -20.600 Base-Backbone interact. energy: -1.443 local terms energy: -84.980787 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -387.344760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.344760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.344760 (E_RNA) where: Base-Base interactions energy: -261.552 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.413 local terms energy: -125.379341 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -17.009 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: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -373.379109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.379109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.379109 (E_RNA) where: Base-Base interactions energy: -252.993 where: short stacking energy: -110.706 Base-Backbone interact. energy: 0.052 local terms energy: -120.437827 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -33.232 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: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -374.465622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.465622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.465622 (E_RNA) where: Base-Base interactions energy: -256.141 where: short stacking energy: -115.193 Base-Backbone interact. energy: -0.003 local terms energy: -118.321610 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -373.349527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.349527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.349527 (E_RNA) where: Base-Base interactions energy: -263.268 where: short stacking energy: -115.803 Base-Backbone interact. energy: -0.037 local terms energy: -110.045091 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -335.870943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.870943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.870943 (E_RNA) where: Base-Base interactions energy: -232.198 where: short stacking energy: -90.806 Base-Backbone interact. energy: 1.627 local terms energy: -105.299527 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -359.048927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.048927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.048927 (E_RNA) where: Base-Base interactions energy: -249.479 where: short stacking energy: -106.984 Base-Backbone interact. energy: -0.748 local terms energy: -108.821826 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -318.080654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.080654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.080654 (E_RNA) where: Base-Base interactions energy: -216.012 where: short stacking energy: -91.831 Base-Backbone interact. energy: -0.111 local terms energy: -101.957764 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -292.189766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.189766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.189766 (E_RNA) where: Base-Base interactions energy: -180.979 where: short stacking energy: -86.329 Base-Backbone interact. energy: -0.101 local terms energy: -111.109819 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -106.205354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.205354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.205354 (E_RNA) where: Base-Base interactions energy: -38.273 where: short stacking energy: -31.781 Base-Backbone interact. energy: 1.000 local terms energy: -68.932173 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: 2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -117.713066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.713066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.713066 (E_RNA) where: Base-Base interactions energy: -54.859 where: short stacking energy: -33.928 Base-Backbone interact. energy: -0.151 local terms energy: -62.702254 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -0.413 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: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -394.727018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.727018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.727018 (E_RNA) where: Base-Base interactions energy: -268.175 where: short stacking energy: -123.374 Base-Backbone interact. energy: -0.002 local terms energy: -126.549898 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -381.854770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.854770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.854770 (E_RNA) where: Base-Base interactions energy: -275.551 where: short stacking energy: -120.654 Base-Backbone interact. energy: -0.014 local terms energy: -106.289862 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -370.494998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.494998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.494998 (E_RNA) where: Base-Base interactions energy: -254.569 where: short stacking energy: -109.326 Base-Backbone interact. energy: -0.908 local terms energy: -115.017907 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -36.403 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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -367.989961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.989961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.989961 (E_RNA) where: Base-Base interactions energy: -254.621 where: short stacking energy: -107.833 Base-Backbone interact. energy: -0.845 local terms energy: -112.523937 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -369.085926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.085926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.085926 (E_RNA) where: Base-Base interactions energy: -251.038 where: short stacking energy: -111.640 Base-Backbone interact. energy: -0.002 local terms energy: -118.046596 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -32.560 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -333.256081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.256081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.256081 (E_RNA) where: Base-Base interactions energy: -222.817 where: short stacking energy: -96.494 Base-Backbone interact. energy: -0.118 local terms energy: -110.320421 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -302.206429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.206429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.206429 (E_RNA) where: Base-Base interactions energy: -206.762 where: short stacking energy: -86.908 Base-Backbone interact. energy: -0.321 local terms energy: -95.123681 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -16.323 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: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -293.015049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.015049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.015049 (E_RNA) where: Base-Base interactions energy: -196.491 where: short stacking energy: -74.190 Base-Backbone interact. energy: -0.987 local terms energy: -95.537496 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -19.957 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: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -119.330923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.330923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.330923 (E_RNA) where: Base-Base interactions energy: -43.633 where: short stacking energy: -36.208 Base-Backbone interact. energy: -1.191 local terms energy: -74.506387 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -105.861213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.861213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.861213 (E_RNA) where: Base-Base interactions energy: -28.593 where: short stacking energy: -28.593 Base-Backbone interact. energy: -0.615 local terms energy: -76.653255 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -402.689166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.689166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.689166 (E_RNA) where: Base-Base interactions energy: -273.541 where: short stacking energy: -122.612 Base-Backbone interact. energy: -0.002 local terms energy: -129.145907 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -37.527 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: 411 Temperature: 0.950000 Total energy: -379.403290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.403290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.403290 (E_RNA) where: Base-Base interactions energy: -257.870 where: short stacking energy: -113.845 Base-Backbone interact. energy: -0.189 local terms energy: -121.344115 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -386.805121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.805121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.805121 (E_RNA) where: Base-Base interactions energy: -257.020 where: short stacking energy: -116.974 Base-Backbone interact. energy: -0.015 local terms energy: -129.770663 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -39.550 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: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -367.226860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.226860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.226860 (E_RNA) where: Base-Base interactions energy: -248.245 where: short stacking energy: -114.187 Base-Backbone interact. energy: -0.247 local terms energy: -118.735222 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -19.148 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: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -328.373736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.373736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.373736 (E_RNA) where: Base-Base interactions energy: -217.566 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.698 local terms energy: -110.109670 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -27.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -324.912770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.912770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.912770 (E_RNA) where: Base-Base interactions energy: -231.892 where: short stacking energy: -96.472 Base-Backbone interact. energy: -0.004 local terms energy: -93.015987 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -24.307 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: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -298.931461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.931461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.931461 (E_RNA) where: Base-Base interactions energy: -198.613 where: short stacking energy: -78.924 Base-Backbone interact. energy: -0.473 local terms energy: -99.845376 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -299.355930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.355930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.355930 (E_RNA) where: Base-Base interactions energy: -204.105 where: short stacking energy: -86.192 Base-Backbone interact. energy: -1.250 local terms energy: -94.001675 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -136.478474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.478474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.478474 (E_RNA) where: Base-Base interactions energy: -55.793 where: short stacking energy: -49.453 Base-Backbone interact. energy: -0.105 local terms energy: -80.580583 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -114.301823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.301823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.301823 (E_RNA) where: Base-Base interactions energy: -48.570 where: short stacking energy: -39.151 Base-Backbone interact. energy: 0.626 local terms energy: -66.357792 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -393.407578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.407578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.407578 (E_RNA) where: Base-Base interactions energy: -265.986 where: short stacking energy: -117.082 Base-Backbone interact. energy: -0.829 local terms energy: -126.592171 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -37.646 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: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -388.811443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.811443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.811443 (E_RNA) where: Base-Base interactions energy: -258.043 where: short stacking energy: -115.612 Base-Backbone interact. energy: -0.614 local terms energy: -130.154590 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -36.251 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: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -384.122344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.122344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.122344 (E_RNA) where: Base-Base interactions energy: -258.324 where: short stacking energy: -125.177 Base-Backbone interact. energy: 0.501 local terms energy: -126.299355 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -369.431757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.431757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.431757 (E_RNA) where: Base-Base interactions energy: -256.973 where: short stacking energy: -114.038 Base-Backbone interact. energy: -0.018 local terms energy: -112.440475 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -326.597912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.597912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.597912 (E_RNA) where: Base-Base interactions energy: -217.835 where: short stacking energy: -87.439 Base-Backbone interact. energy: -0.171 local terms energy: -108.591813 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -25.567 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: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -313.294601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.294601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.294601 (E_RNA) where: Base-Base interactions energy: -203.870 where: short stacking energy: -90.241 Base-Backbone interact. energy: -0.038 local terms energy: -109.386531 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -26.911 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: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -283.556274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.556274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.556274 (E_RNA) where: Base-Base interactions energy: -194.930 where: short stacking energy: -74.449 Base-Backbone interact. energy: -0.492 local terms energy: -88.133976 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -309.004090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.004090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.004090 (E_RNA) where: Base-Base interactions energy: -218.381 where: short stacking energy: -82.204 Base-Backbone interact. energy: -0.125 local terms energy: -90.498555 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -141.608030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.608030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.608030 (E_RNA) where: Base-Base interactions energy: -53.154 where: short stacking energy: -48.218 Base-Backbone interact. energy: -0.082 local terms energy: -88.371470 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -11.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -123.608289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.608289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.608289 (E_RNA) where: Base-Base interactions energy: -56.634 where: short stacking energy: -33.220 Base-Backbone interact. energy: 2.455 local terms energy: -69.429645 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: 5.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -394.185532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.185532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.185532 (E_RNA) where: Base-Base interactions energy: -269.571 where: short stacking energy: -124.435 Base-Backbone interact. energy: -0.681 local terms energy: -123.934289 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -388.422868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.422868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.422868 (E_RNA) where: Base-Base interactions energy: -266.365 where: short stacking energy: -118.346 Base-Backbone interact. energy: -0.021 local terms energy: -122.036818 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -38.131 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: 413 Temperature: 1.000000 Total energy: -376.741805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.741805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.741805 (E_RNA) where: Base-Base interactions energy: -248.049 where: short stacking energy: -117.617 Base-Backbone interact. energy: -1.621 local terms energy: -127.071626 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -19.309 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: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -367.744517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.744517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.744517 (E_RNA) where: Base-Base interactions energy: -251.968 where: short stacking energy: -113.275 Base-Backbone interact. energy: -0.161 local terms energy: -115.615461 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -17.024 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: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -329.842149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.842149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.842149 (E_RNA) where: Base-Base interactions energy: -222.105 where: short stacking energy: -103.638 Base-Backbone interact. energy: -0.226 local terms energy: -107.510311 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -29.771 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -319.327355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.327355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.327355 (E_RNA) where: Base-Base interactions energy: -214.376 where: short stacking energy: -89.856 Base-Backbone interact. energy: -0.046 local terms energy: -104.905286 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -30.043 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: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -267.970850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.970850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.970850 (E_RNA) where: Base-Base interactions energy: -180.438 where: short stacking energy: -66.072 Base-Backbone interact. energy: 0.289 local terms energy: -87.821729 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -297.050684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.050684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.050684 (E_RNA) where: Base-Base interactions energy: -199.568 where: short stacking energy: -81.339 Base-Backbone interact. energy: -0.389 local terms energy: -97.093932 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -142.930905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.930905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.930905 (E_RNA) where: Base-Base interactions energy: -78.483 where: short stacking energy: -38.218 Base-Backbone interact. energy: 1.255 local terms energy: -65.702868 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -11.177 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: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -109.289751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.289751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.289751 (E_RNA) where: Base-Base interactions energy: -39.422 where: short stacking energy: -34.504 Base-Backbone interact. energy: -0.390 local terms energy: -69.477357 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: 0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -392.280419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.280419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.280419 (E_RNA) where: Base-Base interactions energy: -266.526 where: short stacking energy: -114.648 Base-Backbone interact. energy: -0.982 local terms energy: -124.772262 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -387.939815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.939815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.939815 (E_RNA) where: Base-Base interactions energy: -268.254 where: short stacking energy: -118.315 Base-Backbone interact. energy: -0.091 local terms energy: -119.594911 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -16.979 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -366.743641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.743641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.743641 (E_RNA) where: Base-Base interactions energy: -252.777 where: short stacking energy: -111.659 Base-Backbone interact. energy: -0.206 local terms energy: -113.760326 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -377.108484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.108484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.108484 (E_RNA) where: Base-Base interactions energy: -254.349 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.266 local terms energy: -122.494134 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -35.952 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: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -348.814602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.814602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.814602 (E_RNA) where: Base-Base interactions energy: -233.684 where: short stacking energy: -103.923 Base-Backbone interact. energy: -0.138 local terms energy: -114.992436 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -319.632770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.632770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.632770 (E_RNA) where: Base-Base interactions energy: -220.045 where: short stacking energy: -89.597 Base-Backbone interact. energy: -0.591 local terms energy: -98.996253 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -18.608 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: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -317.421939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.421939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.421939 (E_RNA) where: Base-Base interactions energy: -213.196 where: short stacking energy: -92.350 Base-Backbone interact. energy: -0.866 local terms energy: -103.359482 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -26.087 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: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -263.050127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.050127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.050127 (E_RNA) where: Base-Base interactions energy: -163.835 where: short stacking energy: -63.261 Base-Backbone interact. energy: -0.133 local terms energy: -99.081448 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -176.490434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.490434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.490434 (E_RNA) where: Base-Base interactions energy: -97.141 where: short stacking energy: -51.120 Base-Backbone interact. energy: -0.228 local terms energy: -79.121985 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -13.024 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: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -100.727428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.727428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.727428 (E_RNA) where: Base-Base interactions energy: -33.388 where: short stacking energy: -33.388 Base-Backbone interact. energy: 1.484 local terms energy: -68.824144 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: 0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -399.577644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.577644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.577644 (E_RNA) where: Base-Base interactions energy: -269.842 where: short stacking energy: -123.409 Base-Backbone interact. energy: -1.334 local terms energy: -128.401623 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -382.072969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.072969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.072969 (E_RNA) where: Base-Base interactions energy: -259.437 where: short stacking energy: -112.194 Base-Backbone interact. energy: -0.012 local terms energy: -122.624607 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -378.609130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.609130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.609130 (E_RNA) where: Base-Base interactions energy: -259.628 where: short stacking energy: -114.707 Base-Backbone interact. energy: -2.169 local terms energy: -116.811882 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -35.609 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: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -350.207528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.207528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.207528 (E_RNA) where: Base-Base interactions energy: -248.374 where: short stacking energy: -99.176 Base-Backbone interact. energy: -0.098 local terms energy: -101.736285 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -362.104147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.104147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.104147 (E_RNA) where: Base-Base interactions energy: -246.512 where: short stacking energy: -100.840 Base-Backbone interact. energy: -0.025 local terms energy: -115.567333 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -330.599880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.599880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.599880 (E_RNA) where: Base-Base interactions energy: -232.184 where: short stacking energy: -93.008 Base-Backbone interact. energy: -1.133 local terms energy: -97.282707 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -316.675371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.675371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.675371 (E_RNA) where: Base-Base interactions energy: -211.789 where: short stacking energy: -92.245 Base-Backbone interact. energy: -0.595 local terms energy: -104.291206 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -257.952290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.952290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.952290 (E_RNA) where: Base-Base interactions energy: -163.943 where: short stacking energy: -73.796 Base-Backbone interact. energy: 0.011 local terms energy: -94.019833 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -186.566735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.566735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.566735 (E_RNA) where: Base-Base interactions energy: -116.472 where: short stacking energy: -50.126 Base-Backbone interact. energy: -0.583 local terms energy: -69.511820 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -2.675 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: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -104.651495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.651495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.651495 (E_RNA) where: Base-Base interactions energy: -40.108 where: short stacking energy: -37.239 Base-Backbone interact. energy: 0.716 local terms energy: -65.259652 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -398.659873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.659873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.659873 (E_RNA) where: Base-Base interactions energy: -269.070 where: short stacking energy: -124.113 Base-Backbone interact. energy: -1.054 local terms energy: -128.535494 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -403.962106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.962106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.962106 (E_RNA) where: Base-Base interactions energy: -272.305 where: short stacking energy: -122.039 Base-Backbone interact. energy: 0.724 local terms energy: -132.382009 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -19.251 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: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -380.433637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.433637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.433637 (E_RNA) where: Base-Base interactions energy: -262.540 where: short stacking energy: -113.515 Base-Backbone interact. energy: -0.004 local terms energy: -117.889499 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -377.731839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.731839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.731839 (E_RNA) where: Base-Base interactions energy: -258.504 where: short stacking energy: -118.065 Base-Backbone interact. energy: -0.675 local terms energy: -118.552358 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -317.072164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.072164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.072164 (E_RNA) where: Base-Base interactions energy: -214.139 where: short stacking energy: -93.558 Base-Backbone interact. energy: -0.063 local terms energy: -102.870187 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -353.399624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.399624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.399624 (E_RNA) where: Base-Base interactions energy: -238.182 where: short stacking energy: -104.208 Base-Backbone interact. energy: -0.084 local terms energy: -115.133328 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -30.870 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: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -301.500290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.500290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.500290 (E_RNA) where: Base-Base interactions energy: -202.145 where: short stacking energy: -87.063 Base-Backbone interact. energy: -0.208 local terms energy: -99.147234 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -22.828 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: 416 Temperature: 1.250000 Total energy: -269.691849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.691849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.691849 (E_RNA) where: Base-Base interactions energy: -172.455 where: short stacking energy: -75.223 Base-Backbone interact. energy: -0.779 local terms energy: -96.457811 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -13.316 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -113.844071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.844071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.844071 (E_RNA) where: Base-Base interactions energy: -36.833 where: short stacking energy: -36.445 Base-Backbone interact. energy: 0.148 local terms energy: -77.158805 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -180.652291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.652291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.652291 (E_RNA) where: Base-Base interactions energy: -98.602 where: short stacking energy: -50.685 Base-Backbone interact. energy: -0.187 local terms energy: -81.863006 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -391.824622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.824622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.824622 (E_RNA) where: Base-Base interactions energy: -263.074 where: short stacking energy: -110.819 Base-Backbone interact. energy: -0.620 local terms energy: -128.130418 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -29.924 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: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -393.109790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.109790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.109790 (E_RNA) where: Base-Base interactions energy: -271.014 where: short stacking energy: -126.534 Base-Backbone interact. energy: -0.633 local terms energy: -121.463374 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -19.495 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: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -370.795883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.795883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.795883 (E_RNA) where: Base-Base interactions energy: -256.041 where: short stacking energy: -111.051 Base-Backbone interact. energy: -0.710 local terms energy: -114.045042 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -372.494648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.494648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.494648 (E_RNA) where: Base-Base interactions energy: -250.874 where: short stacking energy: -114.341 Base-Backbone interact. energy: -0.495 local terms energy: -121.125512 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -320.504102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.504102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.504102 (E_RNA) where: Base-Base interactions energy: -218.082 where: short stacking energy: -84.999 Base-Backbone interact. energy: 0.591 local terms energy: -103.012799 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -21.576 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: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -350.834856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.834856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.834856 (E_RNA) where: Base-Base interactions energy: -237.762 where: short stacking energy: -99.666 Base-Backbone interact. energy: -0.047 local terms energy: -113.025798 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -312.240494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.240494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.240494 (E_RNA) where: Base-Base interactions energy: -207.780 where: short stacking energy: -86.943 Base-Backbone interact. energy: -0.014 local terms energy: -104.446174 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -252.979630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.979630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.979630 (E_RNA) where: Base-Base interactions energy: -174.997 where: short stacking energy: -72.090 Base-Backbone interact. energy: -0.106 local terms energy: -77.876447 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -13.578 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: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -113.300520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.300520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.300520 (E_RNA) where: Base-Base interactions energy: -47.906 where: short stacking energy: -36.957 Base-Backbone interact. energy: 0.582 local terms energy: -65.976084 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -14.512 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: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -110.184250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.184250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.184250 (E_RNA) where: Base-Base interactions energy: -36.813 where: short stacking energy: -26.125 Base-Backbone interact. energy: -0.421 local terms energy: -72.949834 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -13.390 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: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -377.278098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.278098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.278098 (E_RNA) where: Base-Base interactions energy: -263.599 where: short stacking energy: -113.309 Base-Backbone interact. energy: -0.500 local terms energy: -113.178967 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -378.941568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.941568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.941568 (E_RNA) where: Base-Base interactions energy: -254.650 where: short stacking energy: -111.027 Base-Backbone interact. energy: -0.044 local terms energy: -124.247065 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -367.378256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.378256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.378256 (E_RNA) where: Base-Base interactions energy: -251.057 where: short stacking energy: -108.504 Base-Backbone interact. energy: -0.013 local terms energy: -116.308141 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -372.661288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.661288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.661288 (E_RNA) where: Base-Base interactions energy: -258.000 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.003 local terms energy: -114.657888 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -34.635 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: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -347.378190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.378190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.378190 (E_RNA) where: Base-Base interactions energy: -250.645 where: short stacking energy: -110.700 Base-Backbone interact. energy: -0.191 local terms energy: -96.542332 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -321.308127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.308127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.308127 (E_RNA) where: Base-Base interactions energy: -215.702 where: short stacking energy: -79.682 Base-Backbone interact. energy: -0.286 local terms energy: -105.320359 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -302.177277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.177277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.177277 (E_RNA) where: Base-Base interactions energy: -209.393 where: short stacking energy: -87.204 Base-Backbone interact. energy: -0.562 local terms energy: -92.222303 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -12.579 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: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -276.212747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.212747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.212747 (E_RNA) where: Base-Base interactions energy: -181.791 where: short stacking energy: -75.939 Base-Backbone interact. energy: -0.179 local terms energy: -94.242287 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -132.591634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.591634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.591634 (E_RNA) where: Base-Base interactions energy: -65.022 where: short stacking energy: -40.408 Base-Backbone interact. energy: -0.405 local terms energy: -67.164414 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -108.058930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.058930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.058930 (E_RNA) where: Base-Base interactions energy: -45.967 where: short stacking energy: -29.221 Base-Backbone interact. energy: -0.058 local terms energy: -62.034037 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: 5.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -377.037231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.037231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.037231 (E_RNA) where: Base-Base interactions energy: -254.643 where: short stacking energy: -107.371 Base-Backbone interact. energy: -0.004 local terms energy: -122.390898 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -381.870236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.870236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.870236 (E_RNA) where: Base-Base interactions energy: -256.538 where: short stacking energy: -120.399 Base-Backbone interact. energy: -1.952 local terms energy: -123.379869 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -383.066737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.066737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.066737 (E_RNA) where: Base-Base interactions energy: -261.480 where: short stacking energy: -124.041 Base-Backbone interact. energy: -0.217 local terms energy: -121.370313 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -37.377 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: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -367.887473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.887473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.887473 (E_RNA) where: Base-Base interactions energy: -256.409 where: short stacking energy: -113.752 Base-Backbone interact. energy: -0.068 local terms energy: -111.410511 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -33.115 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: 419 Temperature: 1.100000 Total energy: -350.152690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.152690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.152690 (E_RNA) where: Base-Base interactions energy: -243.753 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.108 local terms energy: -106.291889 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -325.708907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.708907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.708907 (E_RNA) where: Base-Base interactions energy: -214.776 where: short stacking energy: -85.080 Base-Backbone interact. energy: 0.728 local terms energy: -111.660534 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -17.548 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -328.109827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.109827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.109827 (E_RNA) where: Base-Base interactions energy: -232.559 where: short stacking energy: -91.591 Base-Backbone interact. energy: -0.136 local terms energy: -95.415078 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -22.451 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: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -292.383288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.383288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.383288 (E_RNA) where: Base-Base interactions energy: -194.861 where: short stacking energy: -83.124 Base-Backbone interact. energy: -1.917 local terms energy: -95.604898 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -11.412 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: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -122.731628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.731628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.731628 (E_RNA) where: Base-Base interactions energy: -51.138 where: short stacking energy: -48.783 Base-Backbone interact. energy: -0.290 local terms energy: -71.303171 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -14.183 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: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -112.478317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.478317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.478317 (E_RNA) where: Base-Base interactions energy: -43.827 where: short stacking energy: -43.827 Base-Backbone interact. energy: -0.381 local terms energy: -68.270580 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -13.373 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: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -387.596421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.596421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.596421 (E_RNA) where: Base-Base interactions energy: -263.851 where: short stacking energy: -121.496 Base-Backbone interact. energy: -0.002 local terms energy: -123.742929 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -34.133 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: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -390.174698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.174698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.174698 (E_RNA) where: Base-Base interactions energy: -263.580 where: short stacking energy: -119.413 Base-Backbone interact. energy: -0.070 local terms energy: -126.524553 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -20.002 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: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -382.125401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.125401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.125401 (E_RNA) where: Base-Base interactions energy: -265.271 where: short stacking energy: -123.533 Base-Backbone interact. energy: -0.573 local terms energy: -116.280643 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -377.552143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.552143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.552143 (E_RNA) where: Base-Base interactions energy: -250.794 where: short stacking energy: -110.458 Base-Backbone interact. energy: -0.445 local terms energy: -126.312889 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -329.431935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.431935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.431935 (E_RNA) where: Base-Base interactions energy: -225.156 where: short stacking energy: -89.138 Base-Backbone interact. energy: -0.866 local terms energy: -103.410003 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -350.618215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.618215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.618215 (E_RNA) where: Base-Base interactions energy: -237.032 where: short stacking energy: -102.354 Base-Backbone interact. energy: -0.002 local terms energy: -113.583867 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -30.700 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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -312.557603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.557603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.557603 (E_RNA) where: Base-Base interactions energy: -219.829 where: short stacking energy: -84.347 Base-Backbone interact. energy: -0.426 local terms energy: -92.302086 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -274.238596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.238596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.238596 (E_RNA) where: Base-Base interactions energy: -184.660 where: short stacking energy: -76.449 Base-Backbone interact. energy: -0.485 local terms energy: -89.093663 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -110.211704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.211704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.211704 (E_RNA) where: Base-Base interactions energy: -41.191 where: short stacking energy: -29.982 Base-Backbone interact. energy: -0.261 local terms energy: -68.759599 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -118.261203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.261203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.261203 (E_RNA) where: Base-Base interactions energy: -54.357 where: short stacking energy: -25.622 Base-Backbone interact. energy: -0.268 local terms energy: -63.636758 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -394.834571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.834571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.834571 (E_RNA) where: Base-Base interactions energy: -266.649 where: short stacking energy: -121.781 Base-Backbone interact. energy: -0.666 local terms energy: -127.519128 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -37.416 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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -390.289739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.289739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.289739 (E_RNA) where: Base-Base interactions energy: -268.183 where: short stacking energy: -123.329 Base-Backbone interact. energy: -1.363 local terms energy: -120.743582 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -378.529570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.529570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.529570 (E_RNA) where: Base-Base interactions energy: -260.838 where: short stacking energy: -119.448 Base-Backbone interact. energy: 0.710 local terms energy: -118.401739 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -374.304239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.304239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.304239 (E_RNA) where: Base-Base interactions energy: -256.335 where: short stacking energy: -115.566 Base-Backbone interact. energy: -1.137 local terms energy: -116.832132 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -346.046831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.046831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.046831 (E_RNA) where: Base-Base interactions energy: -232.162 where: short stacking energy: -95.663 Base-Backbone interact. energy: -0.038 local terms energy: -113.847587 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -28.195 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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -355.351584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.351584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.351584 (E_RNA) where: Base-Base interactions energy: -236.642 where: short stacking energy: -103.267 Base-Backbone interact. energy: -0.244 local terms energy: -118.465658 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -33.696 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -319.536498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.536498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.536498 (E_RNA) where: Base-Base interactions energy: -226.590 where: short stacking energy: -88.525 Base-Backbone interact. energy: -0.104 local terms energy: -92.842494 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -18.334 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: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -316.494330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.494330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.494330 (E_RNA) where: Base-Base interactions energy: -208.415 where: short stacking energy: -91.240 Base-Backbone interact. energy: -0.043 local terms energy: -108.036100 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -13.188 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: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -109.312663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.312663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.312663 (E_RNA) where: Base-Base interactions energy: -37.218 where: short stacking energy: -33.812 Base-Backbone interact. energy: -0.193 local terms energy: -71.901745 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -1.901 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: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -101.889351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.889351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.889351 (E_RNA) where: Base-Base interactions energy: -33.853 where: short stacking energy: -31.819 Base-Backbone interact. energy: -0.125 local terms energy: -67.911481 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -13.772 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: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -395.385615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.385615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.385615 (E_RNA) where: Base-Base interactions energy: -263.197 where: short stacking energy: -123.493 Base-Backbone interact. energy: -0.043 local terms energy: -132.145737 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -37.940 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: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -392.943243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.943243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.943243 (E_RNA) where: Base-Base interactions energy: -270.758 where: short stacking energy: -122.156 Base-Backbone interact. energy: -1.562 local terms energy: -120.623311 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -369.810582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.810582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.810582 (E_RNA) where: Base-Base interactions energy: -245.381 where: short stacking energy: -106.530 Base-Backbone interact. energy: -0.599 local terms energy: -123.830532 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -366.821025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.821025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.821025 (E_RNA) where: Base-Base interactions energy: -250.072 where: short stacking energy: -113.583 Base-Backbone interact. energy: -0.023 local terms energy: -116.726274 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -366.315210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.315210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.315210 (E_RNA) where: Base-Base interactions energy: -254.605 where: short stacking energy: -109.165 Base-Backbone interact. energy: -0.341 local terms energy: -111.369108 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -334.931573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.931573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.931573 (E_RNA) where: Base-Base interactions energy: -226.992 where: short stacking energy: -87.199 Base-Backbone interact. energy: -0.001 local terms energy: -107.938750 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -17.804 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: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -329.926267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.926267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.926267 (E_RNA) where: Base-Base interactions energy: -229.364 where: short stacking energy: -98.293 Base-Backbone interact. energy: 1.436 local terms energy: -101.998165 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -284.869983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.869983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.869983 (E_RNA) where: Base-Base interactions energy: -192.486 where: short stacking energy: -77.592 Base-Backbone interact. energy: -0.635 local terms energy: -91.749216 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -122.365365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.365365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.365365 (E_RNA) where: Base-Base interactions energy: -42.852 where: short stacking energy: -31.882 Base-Backbone interact. energy: -0.202 local terms energy: -79.310937 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -5.510 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: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -114.032989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.032989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.032989 (E_RNA) where: Base-Base interactions energy: -39.745 where: short stacking energy: -38.486 Base-Backbone interact. energy: -0.932 local terms energy: -73.356330 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -4.275 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: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -378.276395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.276395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.276395 (E_RNA) where: Base-Base interactions energy: -257.364 where: short stacking energy: -119.395 Base-Backbone interact. energy: -0.737 local terms energy: -120.174814 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -381.158093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.158093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.158093 (E_RNA) where: Base-Base interactions energy: -246.325 where: short stacking energy: -103.001 Base-Backbone interact. energy: -0.110 local terms energy: -134.723592 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -373.432637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.432637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.432637 (E_RNA) where: Base-Base interactions energy: -248.924 where: short stacking energy: -111.453 Base-Backbone interact. energy: -0.047 local terms energy: -124.461227 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -370.924799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.924799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.924799 (E_RNA) where: Base-Base interactions energy: -256.450 where: short stacking energy: -111.722 Base-Backbone interact. energy: -0.237 local terms energy: -114.238341 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -362.464800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.464800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.464800 (E_RNA) where: Base-Base interactions energy: -246.739 where: short stacking energy: -111.084 Base-Backbone interact. energy: -0.025 local terms energy: -115.700760 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -320.324588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.324588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.324588 (E_RNA) where: Base-Base interactions energy: -207.731 where: short stacking energy: -94.451 Base-Backbone interact. energy: -0.750 local terms energy: -111.844325 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -304.050594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.050594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.050594 (E_RNA) where: Base-Base interactions energy: -201.575 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.417 local terms energy: -102.058522 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -23.240 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: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -278.448065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.448065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.448065 (E_RNA) where: Base-Base interactions energy: -190.903 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.135 local terms energy: -87.409630 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -119.907493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.907493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.907493 (E_RNA) where: Base-Base interactions energy: -50.708 where: short stacking energy: -50.708 Base-Backbone interact. energy: -0.802 local terms energy: -68.396813 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -105.863579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.863579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.863579 (E_RNA) where: Base-Base interactions energy: -41.631 where: short stacking energy: -39.191 Base-Backbone interact. energy: -0.216 local terms energy: -64.016913 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: 2.767 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: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -393.737083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.737083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.737083 (E_RNA) where: Base-Base interactions energy: -254.382 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.280 local terms energy: -139.074461 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -386.586426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.586426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.586426 (E_RNA) where: Base-Base interactions energy: -264.575 where: short stacking energy: -119.774 Base-Backbone interact. energy: -0.032 local terms energy: -121.980384 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -383.272505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.272505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.272505 (E_RNA) where: Base-Base interactions energy: -267.215 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.655 local terms energy: -115.402447 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -372.000923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.000923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.000923 (E_RNA) where: Base-Base interactions energy: -257.054 where: short stacking energy: -110.229 Base-Backbone interact. energy: -0.866 local terms energy: -114.081040 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -31.235 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: 424 Temperature: 1.100000 Total energy: -372.901726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.901726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.901726 (E_RNA) where: Base-Base interactions energy: -250.923 where: short stacking energy: -114.921 Base-Backbone interact. energy: -0.003 local terms energy: -121.976255 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -317.928339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.928339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.928339 (E_RNA) where: Base-Base interactions energy: -218.383 where: short stacking energy: -104.722 Base-Backbone interact. energy: 0.389 local terms energy: -99.934248 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -288.093516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.093516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.093516 (E_RNA) where: Base-Base interactions energy: -194.934 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.216 local terms energy: -92.942955 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -284.518905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.518905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.518905 (E_RNA) where: Base-Base interactions energy: -199.296 where: short stacking energy: -76.346 Base-Backbone interact. energy: -0.637 local terms energy: -84.585889 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -110.562485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.562485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.562485 (E_RNA) where: Base-Base interactions energy: -46.611 where: short stacking energy: -42.835 Base-Backbone interact. energy: -0.606 local terms energy: -63.345137 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -10.178 flat angles P-C4'-P energy: -10.720 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: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -113.766934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.766934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.766934 (E_RNA) where: Base-Base interactions energy: -49.971 where: short stacking energy: -40.032 Base-Backbone interact. energy: -0.149 local terms energy: -63.646741 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -4.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -397.049297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.049297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.049297 (E_RNA) where: Base-Base interactions energy: -272.279 where: short stacking energy: -120.845 Base-Backbone interact. energy: -0.006 local terms energy: -124.764862 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -382.884715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.884715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.884715 (E_RNA) where: Base-Base interactions energy: -258.222 where: short stacking energy: -118.690 Base-Backbone interact. energy: -0.037 local terms energy: -124.625949 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -373.906008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.906008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.906008 (E_RNA) where: Base-Base interactions energy: -255.102 where: short stacking energy: -118.507 Base-Backbone interact. energy: -0.004 local terms energy: -118.800189 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -366.584501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.584501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.584501 (E_RNA) where: Base-Base interactions energy: -257.102 where: short stacking energy: -106.552 Base-Backbone interact. energy: -0.304 local terms energy: -109.178528 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -14.949 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: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -352.535214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.535214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.535214 (E_RNA) where: Base-Base interactions energy: -243.767 where: short stacking energy: -111.700 Base-Backbone interact. energy: -0.001 local terms energy: -108.767605 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -9.873 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: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -298.372828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.372828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.372828 (E_RNA) where: Base-Base interactions energy: -207.485 where: short stacking energy: -88.786 Base-Backbone interact. energy: -0.211 local terms energy: -90.677046 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -325.362062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.362062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.362062 (E_RNA) where: Base-Base interactions energy: -221.529 where: short stacking energy: -95.876 Base-Backbone interact. energy: -0.075 local terms energy: -103.758130 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -15.053 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: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -284.123748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.123748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.123748 (E_RNA) where: Base-Base interactions energy: -183.072 where: short stacking energy: -89.636 Base-Backbone interact. energy: -1.009 local terms energy: -100.043162 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -14.819 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: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -114.350866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.350866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.350866 (E_RNA) where: Base-Base interactions energy: -45.530 where: short stacking energy: -29.039 Base-Backbone interact. energy: -1.119 local terms energy: -67.701499 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: 0.599 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: 425 Temperature: 1.350000 Total energy: -115.451297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.451297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.451297 (E_RNA) where: Base-Base interactions energy: -47.083 where: short stacking energy: -46.344 Base-Backbone interact. energy: 0.195 local terms energy: -68.563743 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -397.338377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.338377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.338377 (E_RNA) where: Base-Base interactions energy: -274.369 where: short stacking energy: -128.028 Base-Backbone interact. energy: -0.005 local terms energy: -122.964145 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -37.748 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: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -384.843219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.843219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.843219 (E_RNA) where: Base-Base interactions energy: -256.344 where: short stacking energy: -117.803 Base-Backbone interact. energy: -0.630 local terms energy: -127.868977 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -37.191 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: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -383.670982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.670982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.670982 (E_RNA) where: Base-Base interactions energy: -267.781 where: short stacking energy: -123.600 Base-Backbone interact. energy: -0.017 local terms energy: -115.873338 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -374.575762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.575762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.575762 (E_RNA) where: Base-Base interactions energy: -250.180 where: short stacking energy: -109.704 Base-Backbone interact. energy: -0.043 local terms energy: -124.352923 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -359.230366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.230366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.230366 (E_RNA) where: Base-Base interactions energy: -248.781 where: short stacking energy: -112.948 Base-Backbone interact. energy: -0.062 local terms energy: -110.387519 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -314.329650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.329650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.329650 (E_RNA) where: Base-Base interactions energy: -222.839 where: short stacking energy: -86.974 Base-Backbone interact. energy: -0.012 local terms energy: -91.478803 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -320.345640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.345640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.345640 (E_RNA) where: Base-Base interactions energy: -214.653 where: short stacking energy: -94.338 Base-Backbone interact. energy: -0.476 local terms energy: -105.216046 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -301.171083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.171083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.171083 (E_RNA) where: Base-Base interactions energy: -204.225 where: short stacking energy: -79.809 Base-Backbone interact. energy: -0.447 local terms energy: -96.499858 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -115.148672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.148672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.148672 (E_RNA) where: Base-Base interactions energy: -49.577 where: short stacking energy: -39.778 Base-Backbone interact. energy: 0.846 local terms energy: -66.418057 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -119.715558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.715558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.715558 (E_RNA) where: Base-Base interactions energy: -52.550 where: short stacking energy: -49.996 Base-Backbone interact. energy: -1.082 local terms energy: -66.083386 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -393.763092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.763092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.763092 (E_RNA) where: Base-Base interactions energy: -271.906 where: short stacking energy: -126.464 Base-Backbone interact. energy: -0.593 local terms energy: -121.263778 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -372.616275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.616275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.616275 (E_RNA) where: Base-Base interactions energy: -252.081 where: short stacking energy: -113.656 Base-Backbone interact. energy: -1.049 local terms energy: -119.485745 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -14.909 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: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -374.398355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.398355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.398355 (E_RNA) where: Base-Base interactions energy: -249.532 where: short stacking energy: -113.137 Base-Backbone interact. energy: -0.098 local terms energy: -124.768511 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -372.110970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.110970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.110970 (E_RNA) where: Base-Base interactions energy: -257.665 where: short stacking energy: -111.755 Base-Backbone interact. energy: -0.136 local terms energy: -114.310059 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -372.521058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.521058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.521058 (E_RNA) where: Base-Base interactions energy: -256.069 where: short stacking energy: -120.739 Base-Backbone interact. energy: -0.330 local terms energy: -116.121680 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -14.892 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: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -311.006798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.006798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.006798 (E_RNA) where: Base-Base interactions energy: -216.008 where: short stacking energy: -80.428 Base-Backbone interact. energy: -0.054 local terms energy: -94.944967 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -24.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -300.182285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.182285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.182285 (E_RNA) where: Base-Base interactions energy: -201.292 where: short stacking energy: -82.082 Base-Backbone interact. energy: -0.471 local terms energy: -98.419982 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -289.835999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.835999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.835999 (E_RNA) where: Base-Base interactions energy: -193.264 where: short stacking energy: -80.027 Base-Backbone interact. energy: -0.539 local terms energy: -96.033714 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -127.501984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.501984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.501984 (E_RNA) where: Base-Base interactions energy: -47.725 where: short stacking energy: -38.715 Base-Backbone interact. energy: -0.311 local terms energy: -79.465509 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -10.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -95.810115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.810115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.810115 (E_RNA) where: Base-Base interactions energy: -32.055 where: short stacking energy: -25.931 Base-Backbone interact. energy: -0.680 local terms energy: -63.075959 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: 7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -382.337256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.337256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.337256 (E_RNA) where: Base-Base interactions energy: -260.740 where: short stacking energy: -117.263 Base-Backbone interact. energy: -0.000 local terms energy: -121.596806 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -382.744891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.744891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.744891 (E_RNA) where: Base-Base interactions energy: -257.011 where: short stacking energy: -112.778 Base-Backbone interact. energy: -0.248 local terms energy: -125.484954 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -379.913591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.913591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.913591 (E_RNA) where: Base-Base interactions energy: -259.635 where: short stacking energy: -118.998 Base-Backbone interact. energy: 0.299 local terms energy: -120.577707 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -359.942921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.942921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.942921 (E_RNA) where: Base-Base interactions energy: -237.765 where: short stacking energy: -102.126 Base-Backbone interact. energy: -0.165 local terms energy: -122.013016 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -20.707 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: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -359.169750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.169750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.169750 (E_RNA) where: Base-Base interactions energy: -242.153 where: short stacking energy: -107.462 Base-Backbone interact. energy: -0.017 local terms energy: -116.999426 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -14.733 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: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -312.154272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.154272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.154272 (E_RNA) where: Base-Base interactions energy: -206.458 where: short stacking energy: -86.062 Base-Backbone interact. energy: -0.770 local terms energy: -104.926555 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -308.470801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.470801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.470801 (E_RNA) where: Base-Base interactions energy: -210.242 where: short stacking energy: -88.046 Base-Backbone interact. energy: -0.346 local terms energy: -97.882758 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -225.810072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.810072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.810072 (E_RNA) where: Base-Base interactions energy: -155.592 where: short stacking energy: -71.346 Base-Backbone interact. energy: -0.239 local terms energy: -69.979387 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -10.685 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -126.406139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.406139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.406139 (E_RNA) where: Base-Base interactions energy: -49.125 where: short stacking energy: -49.125 Base-Backbone interact. energy: -0.068 local terms energy: -77.212820 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -130.014887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.014887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.014887 (E_RNA) where: Base-Base interactions energy: -58.165 where: short stacking energy: -35.635 Base-Backbone interact. energy: -0.793 local terms energy: -71.057545 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -16.469 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: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -390.583524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.583524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.583524 (E_RNA) where: Base-Base interactions energy: -262.847 where: short stacking energy: -117.431 Base-Backbone interact. energy: -0.032 local terms energy: -127.704583 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -18.542 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: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -388.032765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.032765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.032765 (E_RNA) where: Base-Base interactions energy: -260.025 where: short stacking energy: -116.753 Base-Backbone interact. energy: -0.012 local terms energy: -127.995213 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -380.560403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.560403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.560403 (E_RNA) where: Base-Base interactions energy: -255.492 where: short stacking energy: -114.978 Base-Backbone interact. energy: 0.669 local terms energy: -125.737266 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -364.702427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.702427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.702427 (E_RNA) where: Base-Base interactions energy: -259.460 where: short stacking energy: -114.692 Base-Backbone interact. energy: 1.199 local terms energy: -106.441256 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -364.382858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.382858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.382858 (E_RNA) where: Base-Base interactions energy: -247.284 where: short stacking energy: -105.866 Base-Backbone interact. energy: -0.259 local terms energy: -116.839611 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -17.391 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: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -331.843113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.843113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.843113 (E_RNA) where: Base-Base interactions energy: -224.056 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.154 local terms energy: -107.633611 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -308.495951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.495951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.495951 (E_RNA) where: Base-Base interactions energy: -210.753 where: short stacking energy: -96.324 Base-Backbone interact. energy: 4.130 local terms energy: -101.872771 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -168.272752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.272752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.272752 (E_RNA) where: Base-Base interactions energy: -90.536 where: short stacking energy: -51.595 Base-Backbone interact. energy: 0.272 local terms energy: -78.008861 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -5.057 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: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -109.447783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.447783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.447783 (E_RNA) where: Base-Base interactions energy: -34.840 where: short stacking energy: -32.151 Base-Backbone interact. energy: -0.928 local terms energy: -73.679373 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -111.760251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.760251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.760251 (E_RNA) where: Base-Base interactions energy: -36.484 where: short stacking energy: -35.474 Base-Backbone interact. energy: -0.277 local terms energy: -75.000002 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -6.074 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: 430 Temperature: 0.900000 Total energy: -385.900766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.900766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.900766 (E_RNA) where: Base-Base interactions energy: -263.550 where: short stacking energy: -114.283 Base-Backbone interact. energy: -0.668 local terms energy: -121.682624 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -32.924 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: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -382.377605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.377605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.377605 (E_RNA) where: Base-Base interactions energy: -253.153 where: short stacking energy: -110.622 Base-Backbone interact. energy: -0.072 local terms energy: -129.152949 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -35.260 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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -380.907051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.907051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.907051 (E_RNA) where: Base-Base interactions energy: -260.780 where: short stacking energy: -110.941 Base-Backbone interact. energy: -0.191 local terms energy: -119.936071 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -364.805594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.805594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.805594 (E_RNA) where: Base-Base interactions energy: -245.989 where: short stacking energy: -114.479 Base-Backbone interact. energy: 0.477 local terms energy: -119.293186 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -34.037 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -364.284079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.284079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.284079 (E_RNA) where: Base-Base interactions energy: -249.477 where: short stacking energy: -108.779 Base-Backbone interact. energy: 2.256 local terms energy: -117.062996 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -18.170 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: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -306.864893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.864893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.864893 (E_RNA) where: Base-Base interactions energy: -201.041 where: short stacking energy: -85.286 Base-Backbone interact. energy: -0.924 local terms energy: -104.900093 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -171.310069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.310069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.310069 (E_RNA) where: Base-Base interactions energy: -92.568 where: short stacking energy: -52.564 Base-Backbone interact. energy: -0.134 local terms energy: -78.608711 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -12.402 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: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -253.457014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.457014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.457014 (E_RNA) where: Base-Base interactions energy: -152.725 where: short stacking energy: -69.422 Base-Backbone interact. energy: -0.090 local terms energy: -100.642518 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -125.297721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.297721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.297721 (E_RNA) where: Base-Base interactions energy: -52.687 where: short stacking energy: -40.270 Base-Backbone interact. energy: -0.555 local terms energy: -72.056226 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: 3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -107.093765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.093765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.093765 (E_RNA) where: Base-Base interactions energy: -41.080 where: short stacking energy: -28.024 Base-Backbone interact. energy: 0.881 local terms energy: -66.894781 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: 2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -378.072954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.072954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.072954 (E_RNA) where: Base-Base interactions energy: -254.560 where: short stacking energy: -106.972 Base-Backbone interact. energy: -0.106 local terms energy: -123.406797 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -377.333868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.333868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.333868 (E_RNA) where: Base-Base interactions energy: -262.949 where: short stacking energy: -118.750 Base-Backbone interact. energy: -0.480 local terms energy: -113.905420 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -33.912 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: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -379.632435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.632435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.632435 (E_RNA) where: Base-Base interactions energy: -264.564 where: short stacking energy: -121.700 Base-Backbone interact. energy: -0.281 local terms energy: -114.787694 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -35.623 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: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -384.245117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.245117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.245117 (E_RNA) where: Base-Base interactions energy: -263.948 where: short stacking energy: -120.141 Base-Backbone interact. energy: 0.844 local terms energy: -121.141550 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -19.749 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: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -357.366714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.366714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.366714 (E_RNA) where: Base-Base interactions energy: -238.324 where: short stacking energy: -108.976 Base-Backbone interact. energy: 0.755 local terms energy: -119.797926 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -323.875410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.875410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.875410 (E_RNA) where: Base-Base interactions energy: -216.718 where: short stacking energy: -94.205 Base-Backbone interact. energy: -0.758 local terms energy: -106.399153 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -211.974614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.974614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.974614 (E_RNA) where: Base-Base interactions energy: -136.950 where: short stacking energy: -50.610 Base-Backbone interact. energy: 0.219 local terms energy: -75.243711 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -10.503 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: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -257.073052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.073052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.073052 (E_RNA) where: Base-Base interactions energy: -164.142 where: short stacking energy: -75.090 Base-Backbone interact. energy: -1.755 local terms energy: -91.176232 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -125.218521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.218521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.218521 (E_RNA) where: Base-Base interactions energy: -52.187 where: short stacking energy: -43.773 Base-Backbone interact. energy: -0.005 local terms energy: -73.026252 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -107.652771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.652771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.652771 (E_RNA) where: Base-Base interactions energy: -48.949 where: short stacking energy: -24.115 Base-Backbone interact. energy: 3.410 local terms energy: -62.113863 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: 4.228 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: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -387.812788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.812788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.812788 (E_RNA) where: Base-Base interactions energy: -264.268 where: short stacking energy: -119.816 Base-Backbone interact. energy: -0.016 local terms energy: -123.528848 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -19.114 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: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -387.715404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.715404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.715404 (E_RNA) where: Base-Base interactions energy: -263.861 where: short stacking energy: -119.244 Base-Backbone interact. energy: -0.003 local terms energy: -123.851638 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -385.924722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.924722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.924722 (E_RNA) where: Base-Base interactions energy: -267.598 where: short stacking energy: -112.405 Base-Backbone interact. energy: -0.303 local terms energy: -118.024333 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -11.663 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: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -374.724239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.724239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.724239 (E_RNA) where: Base-Base interactions energy: -254.340 where: short stacking energy: -111.138 Base-Backbone interact. energy: -1.669 local terms energy: -118.714878 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -35.323 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: 432 Temperature: 1.100000 Total energy: -366.522365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.522365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.522365 (E_RNA) where: Base-Base interactions energy: -253.836 where: short stacking energy: -109.520 Base-Backbone interact. energy: -0.023 local terms energy: -112.663104 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -328.781022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.781022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.781022 (E_RNA) where: Base-Base interactions energy: -227.094 where: short stacking energy: -88.794 Base-Backbone interact. energy: -0.080 local terms energy: -101.606696 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -268.157910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.157910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.157910 (E_RNA) where: Base-Base interactions energy: -165.424 where: short stacking energy: -81.750 Base-Backbone interact. energy: 0.550 local terms energy: -103.284158 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -220.512316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.512316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.512316 (E_RNA) where: Base-Base interactions energy: -132.320 where: short stacking energy: -49.597 Base-Backbone interact. energy: -1.237 local terms energy: -86.955253 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -110.591766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.591766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.591766 (E_RNA) where: Base-Base interactions energy: -32.180 where: short stacking energy: -29.198 Base-Backbone interact. energy: -0.009 local terms energy: -78.402838 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: 4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -102.081115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.081115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.081115 (E_RNA) where: Base-Base interactions energy: -32.795 where: short stacking energy: -33.295 Base-Backbone interact. energy: -0.140 local terms energy: -69.146153 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -4.255 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: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -396.610177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.610177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.610177 (E_RNA) where: Base-Base interactions energy: -269.145 where: short stacking energy: -119.261 Base-Backbone interact. energy: -0.440 local terms energy: -127.025072 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -389.865660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.865660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.865660 (E_RNA) where: Base-Base interactions energy: -265.133 where: short stacking energy: -120.388 Base-Backbone interact. energy: -0.001 local terms energy: -124.730951 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -34.907 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: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -383.604549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.604549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.604549 (E_RNA) where: Base-Base interactions energy: -267.167 where: short stacking energy: -117.843 Base-Backbone interact. energy: -0.007 local terms energy: -116.431240 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -35.903 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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -370.568256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.568256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.568256 (E_RNA) where: Base-Base interactions energy: -250.536 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.718 local terms energy: -119.314235 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -358.815994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.815994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.815994 (E_RNA) where: Base-Base interactions energy: -244.376 where: short stacking energy: -108.308 Base-Backbone interact. energy: -0.211 local terms energy: -114.229073 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -326.866134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.866134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.866134 (E_RNA) where: Base-Base interactions energy: -227.036 where: short stacking energy: -91.924 Base-Backbone interact. energy: -0.629 local terms energy: -99.201686 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -265.053043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.053043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.053043 (E_RNA) where: Base-Base interactions energy: -171.666 where: short stacking energy: -72.981 Base-Backbone interact. energy: -0.469 local terms energy: -92.918375 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -256.228370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.228370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.228370 (E_RNA) where: Base-Base interactions energy: -159.993 where: short stacking energy: -70.780 Base-Backbone interact. energy: -0.169 local terms energy: -96.066652 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -22.491 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: 433 Temperature: 1.300000 Total energy: -118.298530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.298530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.298530 (E_RNA) where: Base-Base interactions energy: -52.747 where: short stacking energy: -28.266 Base-Backbone interact. energy: 0.013 local terms energy: -65.564539 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -108.455888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.455888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.455888 (E_RNA) where: Base-Base interactions energy: -41.114 where: short stacking energy: -35.680 Base-Backbone interact. energy: -0.208 local terms energy: -67.133740 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: 0.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -389.692088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.692088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.692088 (E_RNA) where: Base-Base interactions energy: -266.429 where: short stacking energy: -125.007 Base-Backbone interact. energy: -0.011 local terms energy: -123.252223 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -36.832 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: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -386.962779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.962779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.962779 (E_RNA) where: Base-Base interactions energy: -265.605 where: short stacking energy: -121.315 Base-Backbone interact. energy: 0.173 local terms energy: -121.530878 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -15.302 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: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -374.174332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.174332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.174332 (E_RNA) where: Base-Base interactions energy: -246.193 where: short stacking energy: -107.588 Base-Backbone interact. energy: -0.037 local terms energy: -127.944454 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -368.315686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.315686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.315686 (E_RNA) where: Base-Base interactions energy: -253.678 where: short stacking energy: -113.160 Base-Backbone interact. energy: -0.603 local terms energy: -114.035321 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -33.105 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: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -320.643201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.643201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.643201 (E_RNA) where: Base-Base interactions energy: -222.096 where: short stacking energy: -98.261 Base-Backbone interact. energy: -0.628 local terms energy: -97.919170 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -23.070 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: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -351.826663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.826663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.826663 (E_RNA) where: Base-Base interactions energy: -236.736 where: short stacking energy: -99.990 Base-Backbone interact. energy: -0.195 local terms energy: -114.896094 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -294.749924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.749924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.749924 (E_RNA) where: Base-Base interactions energy: -200.898 where: short stacking energy: -78.402 Base-Backbone interact. energy: -0.102 local terms energy: -93.749955 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -249.084254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.084254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.084254 (E_RNA) where: Base-Base interactions energy: -169.614 where: short stacking energy: -76.626 Base-Backbone interact. energy: -1.562 local terms energy: -77.907924 where: bonds (distance) C4'-P energy: -9.534 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -110.709775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.709775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.709775 (E_RNA) where: Base-Base interactions energy: -43.956 where: short stacking energy: -34.353 Base-Backbone interact. energy: -0.409 local terms energy: -66.344817 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: 2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -112.218525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.218525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.218525 (E_RNA) where: Base-Base interactions energy: -47.485 where: short stacking energy: -42.983 Base-Backbone interact. energy: -0.739 local terms energy: -63.994828 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -4.342 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: 435 Temperature: 0.900000 Total energy: -393.539095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.539095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.539095 (E_RNA) where: Base-Base interactions energy: -267.760 where: short stacking energy: -116.952 Base-Backbone interact. energy: -0.021 local terms energy: -125.758094 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -395.075572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.075572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.075572 (E_RNA) where: Base-Base interactions energy: -267.981 where: short stacking energy: -118.616 Base-Backbone interact. energy: -0.549 local terms energy: -126.545755 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -376.546576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.546576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.546576 (E_RNA) where: Base-Base interactions energy: -257.817 where: short stacking energy: -106.294 Base-Backbone interact. energy: -0.113 local terms energy: -118.616518 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -17.773 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: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -340.235846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.235846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.235846 (E_RNA) where: Base-Base interactions energy: -228.074 where: short stacking energy: -101.797 Base-Backbone interact. energy: -0.714 local terms energy: -111.447283 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -14.906 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: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -367.980271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.980271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.980271 (E_RNA) where: Base-Base interactions energy: -253.855 where: short stacking energy: -118.424 Base-Backbone interact. energy: -0.167 local terms energy: -113.958246 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -13.364 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: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -356.645531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.645531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.645531 (E_RNA) where: Base-Base interactions energy: -243.665 where: short stacking energy: -106.172 Base-Backbone interact. energy: -0.911 local terms energy: -112.069739 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -34.851 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: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -312.704081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.704081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.704081 (E_RNA) where: Base-Base interactions energy: -211.337 where: short stacking energy: -98.944 Base-Backbone interact. energy: -0.064 local terms energy: -101.302607 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -14.881 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: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -278.580883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.580883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.580883 (E_RNA) where: Base-Base interactions energy: -190.589 where: short stacking energy: -79.816 Base-Backbone interact. energy: -1.139 local terms energy: -86.852019 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -15.519 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: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -116.248872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.248872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.248872 (E_RNA) where: Base-Base interactions energy: -41.360 where: short stacking energy: -30.791 Base-Backbone interact. energy: -0.729 local terms energy: -74.159469 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: 1.123 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: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -120.385139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.385139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.385139 (E_RNA) where: Base-Base interactions energy: -48.390 where: short stacking energy: -33.016 Base-Backbone interact. energy: -0.267 local terms energy: -71.728740 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -9.536 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: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -394.982996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.982996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.982996 (E_RNA) where: Base-Base interactions energy: -269.027 where: short stacking energy: -116.677 Base-Backbone interact. energy: 0.416 local terms energy: -126.371732 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -380.955612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.955612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.955612 (E_RNA) where: Base-Base interactions energy: -257.228 where: short stacking energy: -115.162 Base-Backbone interact. energy: -0.011 local terms energy: -123.716328 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -379.174211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.174211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.174211 (E_RNA) where: Base-Base interactions energy: -251.569 where: short stacking energy: -113.029 Base-Backbone interact. energy: -0.998 local terms energy: -126.607207 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -344.780469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.780469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.780469 (E_RNA) where: Base-Base interactions energy: -235.151 where: short stacking energy: -93.390 Base-Backbone interact. energy: -0.152 local terms energy: -109.476720 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -350.172436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.172436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.172436 (E_RNA) where: Base-Base interactions energy: -238.049 where: short stacking energy: -105.619 Base-Backbone interact. energy: -0.116 local terms energy: -112.006742 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -348.948190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.948190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.948190 (E_RNA) where: Base-Base interactions energy: -235.170 where: short stacking energy: -103.117 Base-Backbone interact. energy: 0.404 local terms energy: -114.182272 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -30.786 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: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -291.986192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.986192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.986192 (E_RNA) where: Base-Base interactions energy: -195.171 where: short stacking energy: -81.611 Base-Backbone interact. energy: -0.005 local terms energy: -96.809988 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -25.875 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: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -272.515006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.515006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.515006 (E_RNA) where: Base-Base interactions energy: -191.630 where: short stacking energy: -68.414 Base-Backbone interact. energy: -1.515 local terms energy: -79.370835 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -109.735151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.735151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.735151 (E_RNA) where: Base-Base interactions energy: -46.553 where: short stacking energy: -38.634 Base-Backbone interact. energy: -0.482 local terms energy: -62.700160 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -100.158419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.158419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.158419 (E_RNA) where: Base-Base interactions energy: -37.232 where: short stacking energy: -30.093 Base-Backbone interact. energy: -0.913 local terms energy: -62.013968 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: 3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -394.155880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.155880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.155880 (E_RNA) where: Base-Base interactions energy: -268.665 where: short stacking energy: -123.333 Base-Backbone interact. energy: -0.038 local terms energy: -125.452365 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.337 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: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -387.120289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.120289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.120289 (E_RNA) where: Base-Base interactions energy: -254.233 where: short stacking energy: -113.674 Base-Backbone interact. energy: -0.000 local terms energy: -132.887246 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -22.957 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: 437 Temperature: 1.000000 Total energy: -379.655879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.655879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.655879 (E_RNA) where: Base-Base interactions energy: -254.270 where: short stacking energy: -114.723 Base-Backbone interact. energy: -0.011 local terms energy: -125.375083 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -340.229604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.229604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.229604 (E_RNA) where: Base-Base interactions energy: -227.151 where: short stacking energy: -83.242 Base-Backbone interact. energy: -0.540 local terms energy: -112.538593 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -360.662553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.662553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.662553 (E_RNA) where: Base-Base interactions energy: -243.833 where: short stacking energy: -109.550 Base-Backbone interact. energy: -0.721 local terms energy: -116.108154 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -353.309271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.309271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.309271 (E_RNA) where: Base-Base interactions energy: -243.645 where: short stacking energy: -109.555 Base-Backbone interact. energy: -0.706 local terms energy: -108.957852 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -295.795596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.795596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.795596 (E_RNA) where: Base-Base interactions energy: -198.807 where: short stacking energy: -76.862 Base-Backbone interact. energy: 0.938 local terms energy: -97.926268 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -16.860 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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -263.281674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.281674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.281674 (E_RNA) where: Base-Base interactions energy: -160.738 where: short stacking energy: -72.167 Base-Backbone interact. energy: -0.191 local terms energy: -102.352131 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -21.528 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: 437 Temperature: 1.300000 Total energy: -134.118278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.118278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.118278 (E_RNA) where: Base-Base interactions energy: -62.001 where: short stacking energy: -51.684 Base-Backbone interact. energy: -0.705 local terms energy: -71.411874 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -105.815924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.815924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.815924 (E_RNA) where: Base-Base interactions energy: -38.768 where: short stacking energy: -25.701 Base-Backbone interact. energy: -0.281 local terms energy: -66.767041 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: 1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -388.291278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.291278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.291278 (E_RNA) where: Base-Base interactions energy: -262.123 where: short stacking energy: -122.697 Base-Backbone interact. energy: -0.098 local terms energy: -126.069645 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -35.926 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -386.720908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.720908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.720908 (E_RNA) where: Base-Base interactions energy: -258.964 where: short stacking energy: -120.276 Base-Backbone interact. energy: -0.739 local terms energy: -127.018141 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -350.061673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.061673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.061673 (E_RNA) where: Base-Base interactions energy: -235.435 where: short stacking energy: -102.161 Base-Backbone interact. energy: -0.844 local terms energy: -113.783064 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -32.300 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -377.331492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.331492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.331492 (E_RNA) where: Base-Base interactions energy: -251.914 where: short stacking energy: -117.764 Base-Backbone interact. energy: -3.515 local terms energy: -121.902623 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -18.097 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: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -364.428839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.428839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.428839 (E_RNA) where: Base-Base interactions energy: -251.757 where: short stacking energy: -112.168 Base-Backbone interact. energy: -0.100 local terms energy: -112.571436 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -31.223 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: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -350.814399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.814399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.814399 (E_RNA) where: Base-Base interactions energy: -237.964 where: short stacking energy: -109.474 Base-Backbone interact. energy: -0.065 local terms energy: -112.785750 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -272.770495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.770495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.770495 (E_RNA) where: Base-Base interactions energy: -186.905 where: short stacking energy: -68.756 Base-Backbone interact. energy: -0.237 local terms energy: -85.628740 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -263.984715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.984715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.984715 (E_RNA) where: Base-Base interactions energy: -169.317 where: short stacking energy: -74.878 Base-Backbone interact. energy: -1.392 local terms energy: -93.275764 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -17.074 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: 438 Temperature: 1.300000 Total energy: -135.698411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.698411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.698411 (E_RNA) where: Base-Base interactions energy: -36.879 where: short stacking energy: -33.792 Base-Backbone interact. energy: -0.076 local terms energy: -98.743497 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -15.918 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: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -141.062539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.062539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.062539 (E_RNA) where: Base-Base interactions energy: -72.146 where: short stacking energy: -44.025 Base-Backbone interact. energy: -0.230 local terms energy: -68.686361 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -3.374 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: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -399.474523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.474523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.474523 (E_RNA) where: Base-Base interactions energy: -275.290 where: short stacking energy: -128.167 Base-Backbone interact. energy: -0.003 local terms energy: -124.181480 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -36.317 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: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -378.386528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.386528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.386528 (E_RNA) where: Base-Base interactions energy: -262.565 where: short stacking energy: -113.192 Base-Backbone interact. energy: -0.771 local terms energy: -115.050365 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -341.313864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.313864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.313864 (E_RNA) where: Base-Base interactions energy: -229.979 where: short stacking energy: -92.983 Base-Backbone interact. energy: -0.388 local terms energy: -110.946856 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -12.759 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: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -353.248339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.248339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.248339 (E_RNA) where: Base-Base interactions energy: -237.550 where: short stacking energy: -106.684 Base-Backbone interact. energy: -0.165 local terms energy: -115.534002 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -365.746296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.746296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.746296 (E_RNA) where: Base-Base interactions energy: -260.121 where: short stacking energy: -107.575 Base-Backbone interact. energy: -0.246 local terms energy: -105.379003 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -29.348 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: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -362.528388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.528388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.528388 (E_RNA) where: Base-Base interactions energy: -240.676 where: short stacking energy: -101.877 Base-Backbone interact. energy: -0.250 local terms energy: -121.602647 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -297.294493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.294493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.294493 (E_RNA) where: Base-Base interactions energy: -194.492 where: short stacking energy: -93.533 Base-Backbone interact. energy: 1.333 local terms energy: -104.135998 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -27.428 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -280.605795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.605795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.605795 (E_RNA) where: Base-Base interactions energy: -184.399 where: short stacking energy: -83.090 Base-Backbone interact. energy: -1.544 local terms energy: -94.663020 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -112.419213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.419213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.419213 (E_RNA) where: Base-Base interactions energy: -43.972 where: short stacking energy: -26.203 Base-Backbone interact. energy: -0.545 local terms energy: -67.902290 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: 1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -106.062685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.062685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.062685 (E_RNA) where: Base-Base interactions energy: -37.513 where: short stacking energy: -32.484 Base-Backbone interact. energy: 0.647 local terms energy: -69.196979 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -384.180894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.180894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.180894 (E_RNA) where: Base-Base interactions energy: -264.394 where: short stacking energy: -119.636 Base-Backbone interact. energy: 0.324 local terms energy: -120.110912 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -383.069465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.069465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.069465 (E_RNA) where: Base-Base interactions energy: -256.320 where: short stacking energy: -112.007 Base-Backbone interact. energy: -0.043 local terms energy: -126.705771 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -34.619 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: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -372.457346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.457346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.457346 (E_RNA) where: Base-Base interactions energy: -256.509 where: short stacking energy: -110.640 Base-Backbone interact. energy: -0.006 local terms energy: -115.941761 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -348.881945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.881945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.881945 (E_RNA) where: Base-Base interactions energy: -230.773 where: short stacking energy: -99.052 Base-Backbone interact. energy: -0.016 local terms energy: -118.092793 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -32.136 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: 440 Temperature: 1.100000 Total energy: -361.152599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.152599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.152599 (E_RNA) where: Base-Base interactions energy: -244.305 where: short stacking energy: -109.798 Base-Backbone interact. energy: -0.013 local terms energy: -116.834915 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -32.819 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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -377.460657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.460657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.460657 (E_RNA) where: Base-Base interactions energy: -258.818 where: short stacking energy: -110.723 Base-Backbone interact. energy: -0.002 local terms energy: -118.641269 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -285.784171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.784171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.784171 (E_RNA) where: Base-Base interactions energy: -192.733 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.037 local terms energy: -93.014261 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -285.627386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.627386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.627386 (E_RNA) where: Base-Base interactions energy: -175.769 where: short stacking energy: -75.813 Base-Backbone interact. energy: -0.009 local terms energy: -109.849599 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -25.890 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: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -127.037299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.037299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.037299 (E_RNA) where: Base-Base interactions energy: -49.145 where: short stacking energy: -44.746 Base-Backbone interact. energy: -0.819 local terms energy: -77.073862 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -6.423 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -111.325397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.325397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.325397 (E_RNA) where: Base-Base interactions energy: -38.893 where: short stacking energy: -37.976 Base-Backbone interact. energy: -0.589 local terms energy: -71.842870 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -383.002951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.002951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.002951 (E_RNA) where: Base-Base interactions energy: -256.554 where: short stacking energy: -108.179 Base-Backbone interact. energy: -0.705 local terms energy: -125.743413 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -34.661 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -382.787073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.787073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.787073 (E_RNA) where: Base-Base interactions energy: -257.174 where: short stacking energy: -120.771 Base-Backbone interact. energy: -0.281 local terms energy: -125.332201 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -373.196485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.196485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.196485 (E_RNA) where: Base-Base interactions energy: -251.761 where: short stacking energy: -110.383 Base-Backbone interact. energy: -2.046 local terms energy: -119.390075 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -375.225759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.225759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.225759 (E_RNA) where: Base-Base interactions energy: -247.140 where: short stacking energy: -112.982 Base-Backbone interact. energy: -0.002 local terms energy: -128.082975 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -337.102987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.102987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.102987 (E_RNA) where: Base-Base interactions energy: -226.872 where: short stacking energy: -102.793 Base-Backbone interact. energy: 0.026 local terms energy: -110.257167 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -29.764 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: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -351.948852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.948852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.948852 (E_RNA) where: Base-Base interactions energy: -238.099 where: short stacking energy: -99.803 Base-Backbone interact. energy: -0.025 local terms energy: -113.825340 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -284.301433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.301433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.301433 (E_RNA) where: Base-Base interactions energy: -191.303 where: short stacking energy: -79.168 Base-Backbone interact. energy: -0.065 local terms energy: -92.934061 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -289.149130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.149130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.149130 (E_RNA) where: Base-Base interactions energy: -185.584 where: short stacking energy: -89.605 Base-Backbone interact. energy: 1.178 local terms energy: -104.743613 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -17.769 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: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -126.606388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.606388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.606388 (E_RNA) where: Base-Base interactions energy: -62.814 where: short stacking energy: -57.183 Base-Backbone interact. energy: 1.193 local terms energy: -64.984833 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -107.544079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.544079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.544079 (E_RNA) where: Base-Base interactions energy: -45.090 where: short stacking energy: -31.751 Base-Backbone interact. energy: -0.317 local terms energy: -62.137877 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: 3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -386.247691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.247691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.247691 (E_RNA) where: Base-Base interactions energy: -254.355 where: short stacking energy: -110.624 Base-Backbone interact. energy: -0.024 local terms energy: -131.868230 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -383.737243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.737243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.737243 (E_RNA) where: Base-Base interactions energy: -260.608 where: short stacking energy: -114.882 Base-Backbone interact. energy: -0.559 local terms energy: -122.570346 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -383.383855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.383855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.383855 (E_RNA) where: Base-Base interactions energy: -258.047 where: short stacking energy: -115.683 Base-Backbone interact. energy: -0.104 local terms energy: -125.233037 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -368.326121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.326121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.326121 (E_RNA) where: Base-Base interactions energy: -240.166 where: short stacking energy: -106.877 Base-Backbone interact. energy: -0.331 local terms energy: -127.829320 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -349.063210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.063210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.063210 (E_RNA) where: Base-Base interactions energy: -241.111 where: short stacking energy: -110.421 Base-Backbone interact. energy: -0.749 local terms energy: -107.203344 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -330.769619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.769619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.769619 (E_RNA) where: Base-Base interactions energy: -222.224 where: short stacking energy: -97.324 Base-Backbone interact. energy: -0.152 local terms energy: -108.393037 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -274.603263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.603263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.603263 (E_RNA) where: Base-Base interactions energy: -176.616 where: short stacking energy: -74.457 Base-Backbone interact. energy: -1.092 local terms energy: -96.895716 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -274.630987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.630987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.630987 (E_RNA) where: Base-Base interactions energy: -186.519 where: short stacking energy: -76.358 Base-Backbone interact. energy: -0.337 local terms energy: -87.774865 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -19.216 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: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -111.535233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.535233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.535233 (E_RNA) where: Base-Base interactions energy: -45.559 where: short stacking energy: -32.646 Base-Backbone interact. energy: -0.527 local terms energy: -65.449391 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -1.453 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: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -112.574218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.574218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.574218 (E_RNA) where: Base-Base interactions energy: -35.560 where: short stacking energy: -29.676 Base-Backbone interact. energy: -0.468 local terms energy: -76.546359 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -397.113721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.113721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.113721 (E_RNA) where: Base-Base interactions energy: -269.563 where: short stacking energy: -118.563 Base-Backbone interact. energy: -0.024 local terms energy: -127.526699 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -18.423 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: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -374.339992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.339992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.339992 (E_RNA) where: Base-Base interactions energy: -254.514 where: short stacking energy: -117.760 Base-Backbone interact. energy: -0.008 local terms energy: -119.818723 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -381.288554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.288554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.288554 (E_RNA) where: Base-Base interactions energy: -251.816 where: short stacking energy: -110.837 Base-Backbone interact. energy: -0.103 local terms energy: -129.369624 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -366.935780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.935780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.935780 (E_RNA) where: Base-Base interactions energy: -246.728 where: short stacking energy: -111.893 Base-Backbone interact. energy: -0.014 local terms energy: -120.193579 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -35.555 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: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -363.411826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.411826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.411826 (E_RNA) where: Base-Base interactions energy: -240.072 where: short stacking energy: -110.615 Base-Backbone interact. energy: -0.463 local terms energy: -122.876692 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -34.431 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: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -280.571684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.571684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.571684 (E_RNA) where: Base-Base interactions energy: -183.432 where: short stacking energy: -81.617 Base-Backbone interact. energy: 0.475 local terms energy: -97.614457 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -307.922038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.922038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.922038 (E_RNA) where: Base-Base interactions energy: -209.027 where: short stacking energy: -88.230 Base-Backbone interact. energy: -0.271 local terms energy: -98.624319 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -125.107115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.107115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.107115 (E_RNA) where: Base-Base interactions energy: -43.274 where: short stacking energy: -41.101 Base-Backbone interact. energy: -1.225 local terms energy: -80.608284 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -9.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -222.222178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.222178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.222178 (E_RNA) where: Base-Base interactions energy: -134.967 where: short stacking energy: -67.752 Base-Backbone interact. energy: -0.388 local terms energy: -86.867621 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -98.152223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.152223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.152223 (E_RNA) where: Base-Base interactions energy: -37.305 where: short stacking energy: -35.436 Base-Backbone interact. energy: -0.209 local terms energy: -60.637971 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: 0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -391.912456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.912456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.912456 (E_RNA) where: Base-Base interactions energy: -268.260 where: short stacking energy: -125.541 Base-Backbone interact. energy: -0.002 local terms energy: -123.650505 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -378.007020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.007020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.007020 (E_RNA) where: Base-Base interactions energy: -261.452 where: short stacking energy: -114.586 Base-Backbone interact. energy: -0.008 local terms energy: -116.547693 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -385.156542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.156542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.156542 (E_RNA) where: Base-Base interactions energy: -264.642 where: short stacking energy: -121.081 Base-Backbone interact. energy: -0.623 local terms energy: -119.891122 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -376.236966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.236966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.236966 (E_RNA) where: Base-Base interactions energy: -257.359 where: short stacking energy: -119.872 Base-Backbone interact. energy: -0.003 local terms energy: -118.874589 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -16.697 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: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -357.656914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.656914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.656914 (E_RNA) where: Base-Base interactions energy: -242.039 where: short stacking energy: -108.010 Base-Backbone interact. energy: 0.602 local terms energy: -116.219466 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -30.300 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: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -281.988150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.988150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.988150 (E_RNA) where: Base-Base interactions energy: -188.498 where: short stacking energy: -81.054 Base-Backbone interact. energy: -0.441 local terms energy: -93.048928 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -22.250 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: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -307.228362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.228362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.228362 (E_RNA) where: Base-Base interactions energy: -196.152 where: short stacking energy: -73.256 Base-Backbone interact. energy: -0.348 local terms energy: -110.729071 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -120.207209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.207209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.207209 (E_RNA) where: Base-Base interactions energy: -46.842 where: short stacking energy: -44.522 Base-Backbone interact. energy: -0.336 local terms energy: -73.029555 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -113.372974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.372974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.372974 (E_RNA) where: Base-Base interactions energy: -39.642 where: short stacking energy: -38.773 Base-Backbone interact. energy: 1.141 local terms energy: -74.871818 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -214.454876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.454876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.454876 (E_RNA) where: Base-Base interactions energy: -133.670 where: short stacking energy: -69.110 Base-Backbone interact. energy: -0.229 local terms energy: -80.555740 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -397.818243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.818243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.818243 (E_RNA) where: Base-Base interactions energy: -278.709 where: short stacking energy: -121.977 Base-Backbone interact. energy: -0.359 local terms energy: -118.749722 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -34.916 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: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -385.916081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.916081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.916081 (E_RNA) where: Base-Base interactions energy: -266.408 where: short stacking energy: -113.513 Base-Backbone interact. energy: -0.729 local terms energy: -118.778703 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -378.643547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.643547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.643547 (E_RNA) where: Base-Base interactions energy: -252.867 where: short stacking energy: -114.889 Base-Backbone interact. energy: -0.163 local terms energy: -125.613540 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -368.588371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.588371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.588371 (E_RNA) where: Base-Base interactions energy: -243.971 where: short stacking energy: -110.558 Base-Backbone interact. energy: -0.018 local terms energy: -124.599894 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -361.909206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.909206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.909206 (E_RNA) where: Base-Base interactions energy: -259.853 where: short stacking energy: -109.847 Base-Backbone interact. energy: 0.713 local terms energy: -102.769365 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -325.838208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.838208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.838208 (E_RNA) where: Base-Base interactions energy: -225.784 where: short stacking energy: -101.125 Base-Backbone interact. energy: -0.099 local terms energy: -99.955440 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -272.467028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.467028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.467028 (E_RNA) where: Base-Base interactions energy: -179.698 where: short stacking energy: -73.558 Base-Backbone interact. energy: -0.666 local terms energy: -92.103011 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -122.205759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.205759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.205759 (E_RNA) where: Base-Base interactions energy: -49.597 where: short stacking energy: -45.188 Base-Backbone interact. energy: -0.210 local terms energy: -72.398948 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -108.412813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.412813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.412813 (E_RNA) where: Base-Base interactions energy: -37.413 where: short stacking energy: -25.153 Base-Backbone interact. energy: -0.371 local terms energy: -70.628808 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: 5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -197.101732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.101732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.101732 (E_RNA) where: Base-Base interactions energy: -122.868 where: short stacking energy: -61.157 Base-Backbone interact. energy: -0.128 local terms energy: -74.105459 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -11.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -388.181878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.181878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.181878 (E_RNA) where: Base-Base interactions energy: -261.798 where: short stacking energy: -120.829 Base-Backbone interact. energy: -0.164 local terms energy: -126.219623 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -35.473 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: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -390.268797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.268797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.268797 (E_RNA) where: Base-Base interactions energy: -256.332 where: short stacking energy: -114.480 Base-Backbone interact. energy: -3.207 local terms energy: -130.730056 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -38.648 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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -388.037593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.037593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.037593 (E_RNA) where: Base-Base interactions energy: -257.427 where: short stacking energy: -123.608 Base-Backbone interact. energy: -0.753 local terms energy: -129.858153 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -39.690 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: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -368.708661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.708661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.708661 (E_RNA) where: Base-Base interactions energy: -253.381 where: short stacking energy: -116.949 Base-Backbone interact. energy: -0.006 local terms energy: -115.321460 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -360.621014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.621014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.621014 (E_RNA) where: Base-Base interactions energy: -243.618 where: short stacking energy: -100.476 Base-Backbone interact. energy: -0.003 local terms energy: -117.000326 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -321.212327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.212327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.212327 (E_RNA) where: Base-Base interactions energy: -221.532 where: short stacking energy: -96.274 Base-Backbone interact. energy: -0.046 local terms energy: -99.633840 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -28.797 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: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -249.563463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.563463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.563463 (E_RNA) where: Base-Base interactions energy: -157.662 where: short stacking energy: -74.372 Base-Backbone interact. energy: -0.909 local terms energy: -90.991883 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -16.441 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: 446 Temperature: 1.250000 Total energy: -115.209459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.209459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.209459 (E_RNA) where: Base-Base interactions energy: -40.547 where: short stacking energy: -32.506 Base-Backbone interact. energy: -0.324 local terms energy: -74.338660 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: 4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -126.807656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.807656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.807656 (E_RNA) where: Base-Base interactions energy: -58.384 where: short stacking energy: -35.060 Base-Backbone interact. energy: -0.690 local terms energy: -67.733259 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: 3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -107.886405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.886405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.886405 (E_RNA) where: Base-Base interactions energy: -49.737 where: short stacking energy: -38.437 Base-Backbone interact. energy: -1.261 local terms energy: -56.888418 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: 0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -384.109534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.109534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.109534 (E_RNA) where: Base-Base interactions energy: -261.273 where: short stacking energy: -120.386 Base-Backbone interact. energy: -0.006 local terms energy: -122.830896 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -381.481631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.481631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.481631 (E_RNA) where: Base-Base interactions energy: -256.734 where: short stacking energy: -121.525 Base-Backbone interact. energy: -0.026 local terms energy: -124.722003 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -389.171191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.171191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.171191 (E_RNA) where: Base-Base interactions energy: -263.109 where: short stacking energy: -121.894 Base-Backbone interact. energy: -0.018 local terms energy: -126.044586 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -375.197160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.197160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.197160 (E_RNA) where: Base-Base interactions energy: -249.989 where: short stacking energy: -109.019 Base-Backbone interact. energy: -0.983 local terms energy: -124.225794 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -14.197 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: 447 Temperature: 1.100000 Total energy: -366.861210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.861210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.861210 (E_RNA) where: Base-Base interactions energy: -256.789 where: short stacking energy: -117.417 Base-Backbone interact. energy: -0.597 local terms energy: -109.474303 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -35.825 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: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -305.953590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.953590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.953590 (E_RNA) where: Base-Base interactions energy: -213.104 where: short stacking energy: -78.600 Base-Backbone interact. energy: -0.227 local terms energy: -92.622558 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -289.309637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.309637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.309637 (E_RNA) where: Base-Base interactions energy: -206.058 where: short stacking energy: -87.912 Base-Backbone interact. energy: -0.549 local terms energy: -82.702776 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -29.344 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: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -123.233478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.233478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.233478 (E_RNA) where: Base-Base interactions energy: -47.460 where: short stacking energy: -45.563 Base-Backbone interact. energy: -0.564 local terms energy: -75.210186 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -9.522 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: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -149.665067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.665067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.665067 (E_RNA) where: Base-Base interactions energy: -76.485 where: short stacking energy: -43.181 Base-Backbone interact. energy: -0.079 local terms energy: -73.101189 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -4.807 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: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -106.406121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.406121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.406121 (E_RNA) where: Base-Base interactions energy: -30.934 where: short stacking energy: -27.020 Base-Backbone interact. energy: 0.634 local terms energy: -76.105148 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -9.097 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: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -400.287315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.287315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.287315 (E_RNA) where: Base-Base interactions energy: -274.769 where: short stacking energy: -123.209 Base-Backbone interact. energy: -0.616 local terms energy: -124.902506 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -388.753387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.753387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.753387 (E_RNA) where: Base-Base interactions energy: -258.634 where: short stacking energy: -123.299 Base-Backbone interact. energy: -0.069 local terms energy: -130.049998 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -37.651 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: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -377.206223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.206223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.206223 (E_RNA) where: Base-Base interactions energy: -254.890 where: short stacking energy: -114.103 Base-Backbone interact. energy: -0.659 local terms energy: -121.656799 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -384.524680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.524680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.524680 (E_RNA) where: Base-Base interactions energy: -254.906 where: short stacking energy: -110.259 Base-Backbone interact. energy: 0.010 local terms energy: -129.628535 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -372.869472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.869472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.869472 (E_RNA) where: Base-Base interactions energy: -250.484 where: short stacking energy: -104.293 Base-Backbone interact. energy: -0.187 local terms energy: -122.198627 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -303.995434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.995434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.995434 (E_RNA) where: Base-Base interactions energy: -198.856 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.102 local terms energy: -105.036971 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -30.348 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: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -289.367223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.367223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.367223 (E_RNA) where: Base-Base interactions energy: -194.886 where: short stacking energy: -75.957 Base-Backbone interact. energy: -1.202 local terms energy: -93.279508 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -124.051899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.051899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.051899 (E_RNA) where: Base-Base interactions energy: -47.153 where: short stacking energy: -43.624 Base-Backbone interact. energy: -0.322 local terms energy: -76.577288 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -115.080956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.080956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.080956 (E_RNA) where: Base-Base interactions energy: -34.841 where: short stacking energy: -25.130 Base-Backbone interact. energy: -0.905 local terms energy: -79.334879 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: 0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -127.938275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.938275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.938275 (E_RNA) where: Base-Base interactions energy: -65.391 where: short stacking energy: -39.202 Base-Backbone interact. energy: -0.181 local terms energy: -62.366259 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -396.426506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.426506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.426506 (E_RNA) where: Base-Base interactions energy: -273.355 where: short stacking energy: -121.506 Base-Backbone interact. energy: -0.099 local terms energy: -122.971913 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -394.734559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.734559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.734559 (E_RNA) where: Base-Base interactions energy: -276.858 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.420 local terms energy: -117.455687 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -35.388 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: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -367.502589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.502589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.502589 (E_RNA) where: Base-Base interactions energy: -245.730 where: short stacking energy: -112.415 Base-Backbone interact. energy: -0.270 local terms energy: -121.502577 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -34.179 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -361.014888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.014888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.014888 (E_RNA) where: Base-Base interactions energy: -248.926 where: short stacking energy: -107.583 Base-Backbone interact. energy: -0.806 local terms energy: -111.282871 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -15.128 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: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -364.455292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.455292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.455292 (E_RNA) where: Base-Base interactions energy: -241.048 where: short stacking energy: -98.187 Base-Backbone interact. energy: -0.405 local terms energy: -123.003185 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -311.981045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.981045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.981045 (E_RNA) where: Base-Base interactions energy: -207.841 where: short stacking energy: -71.638 Base-Backbone interact. energy: -0.260 local terms energy: -103.880745 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -311.994135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.994135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.994135 (E_RNA) where: Base-Base interactions energy: -216.501 where: short stacking energy: -83.765 Base-Backbone interact. energy: -0.004 local terms energy: -95.489283 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -150.603218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.603218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.603218 (E_RNA) where: Base-Base interactions energy: -71.862 where: short stacking energy: -40.238 Base-Backbone interact. energy: -0.155 local terms energy: -78.586305 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -5.809 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: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -109.860544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.860544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.860544 (E_RNA) where: Base-Base interactions energy: -41.565 where: short stacking energy: -42.565 Base-Backbone interact. energy: 0.356 local terms energy: -68.651597 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -107.181032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.181032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.181032 (E_RNA) where: Base-Base interactions energy: -35.007 where: short stacking energy: -31.111 Base-Backbone interact. energy: -0.243 local terms energy: -71.931731 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -402.023750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.023750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.023750 (E_RNA) where: Base-Base interactions energy: -277.498 where: short stacking energy: -124.162 Base-Backbone interact. energy: -0.157 local terms energy: -124.368488 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -20.386 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: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -392.988886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.988886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.988886 (E_RNA) where: Base-Base interactions energy: -268.406 where: short stacking energy: -121.753 Base-Backbone interact. energy: -0.002 local terms energy: -124.580492 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -379.975802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.975802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.975802 (E_RNA) where: Base-Base interactions energy: -264.776 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.015 local terms energy: -115.185168 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -358.039493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.039493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.039493 (E_RNA) where: Base-Base interactions energy: -250.619 where: short stacking energy: -112.060 Base-Backbone interact. energy: -1.070 local terms energy: -106.350834 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -368.330340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.330340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.330340 (E_RNA) where: Base-Base interactions energy: -250.469 where: short stacking energy: -107.234 Base-Backbone interact. energy: -0.285 local terms energy: -117.575526 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -328.369838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.369838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.369838 (E_RNA) where: Base-Base interactions energy: -224.040 where: short stacking energy: -87.722 Base-Backbone interact. energy: 0.673 local terms energy: -105.002316 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -26.824 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: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -299.477258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.477258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.477258 (E_RNA) where: Base-Base interactions energy: -194.208 where: short stacking energy: -72.211 Base-Backbone interact. energy: -0.001 local terms energy: -105.268331 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -125.012449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.012449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.012449 (E_RNA) where: Base-Base interactions energy: -47.764 where: short stacking energy: -47.764 Base-Backbone interact. energy: -0.404 local terms energy: -76.844870 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -118.246183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.246183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.246183 (E_RNA) where: Base-Base interactions energy: -39.900 where: short stacking energy: -36.675 Base-Backbone interact. energy: -0.260 local terms energy: -78.087006 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -120.108234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.108234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.108234 (E_RNA) where: Base-Base interactions energy: -52.498 where: short stacking energy: -42.193 Base-Backbone interact. energy: -0.790 local terms energy: -66.819760 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -400.617142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.617142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.617142 (E_RNA) where: Base-Base interactions energy: -270.216 where: short stacking energy: -120.881 Base-Backbone interact. energy: -0.236 local terms energy: -130.165591 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -382.161238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.161238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.161238 (E_RNA) where: Base-Base interactions energy: -257.470 where: short stacking energy: -111.309 Base-Backbone interact. energy: -0.287 local terms energy: -124.404329 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -377.332561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.332561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.332561 (E_RNA) where: Base-Base interactions energy: -256.776 where: short stacking energy: -113.536 Base-Backbone interact. energy: -0.090 local terms energy: -120.465887 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -36.734 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: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -375.229971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.229971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.229971 (E_RNA) where: Base-Base interactions energy: -255.263 where: short stacking energy: -110.397 Base-Backbone interact. energy: 1.408 local terms energy: -121.375265 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -359.172862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.172862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.172862 (E_RNA) where: Base-Base interactions energy: -235.969 where: short stacking energy: -108.862 Base-Backbone interact. energy: -0.002 local terms energy: -123.201921 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -323.349386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.349386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.349386 (E_RNA) where: Base-Base interactions energy: -232.443 where: short stacking energy: -91.890 Base-Backbone interact. energy: 0.185 local terms energy: -91.092119 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -300.251308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.251308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.251308 (E_RNA) where: Base-Base interactions energy: -196.009 where: short stacking energy: -91.490 Base-Backbone interact. energy: -0.362 local terms energy: -103.880421 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -134.233943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.233943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.233943 (E_RNA) where: Base-Base interactions energy: -66.057 where: short stacking energy: -44.835 Base-Backbone interact. energy: 1.798 local terms energy: -69.974723 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -1.566 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: 451 Temperature: 1.300000 Total energy: -113.238368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.238368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.238368 (E_RNA) where: Base-Base interactions energy: -46.273 where: short stacking energy: -41.943 Base-Backbone interact. energy: -0.203 local terms energy: -66.762567 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -10.175 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: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -115.853323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.853323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.853323 (E_RNA) where: Base-Base interactions energy: -43.928 where: short stacking energy: -43.928 Base-Backbone interact. energy: -0.239 local terms energy: -71.686320 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: 0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -398.703523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.703523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.703523 (E_RNA) where: Base-Base interactions energy: -273.998 where: short stacking energy: -125.519 Base-Backbone interact. energy: -0.279 local terms energy: -124.426345 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -383.258995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.258995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.258995 (E_RNA) where: Base-Base interactions energy: -264.919 where: short stacking energy: -127.446 Base-Backbone interact. energy: -0.027 local terms energy: -118.313178 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -384.307829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.307829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.307829 (E_RNA) where: Base-Base interactions energy: -262.705 where: short stacking energy: -120.633 Base-Backbone interact. energy: -0.044 local terms energy: -121.558914 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -371.151249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.151249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.151249 (E_RNA) where: Base-Base interactions energy: -246.610 where: short stacking energy: -112.307 Base-Backbone interact. energy: -0.065 local terms energy: -124.476119 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -328.563050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.563050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.563050 (E_RNA) where: Base-Base interactions energy: -213.931 where: short stacking energy: -88.526 Base-Backbone interact. energy: -0.283 local terms energy: -114.349054 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -353.788079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.788079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.788079 (E_RNA) where: Base-Base interactions energy: -238.705 where: short stacking energy: -102.522 Base-Backbone interact. energy: -0.080 local terms energy: -115.002931 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -289.481300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.481300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.481300 (E_RNA) where: Base-Base interactions energy: -195.015 where: short stacking energy: -74.978 Base-Backbone interact. energy: -0.319 local terms energy: -94.147053 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -114.483683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.483683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.483683 (E_RNA) where: Base-Base interactions energy: -41.959 where: short stacking energy: -41.770 Base-Backbone interact. energy: -0.212 local terms energy: -72.312807 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -16.047 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: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -114.107160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.107160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.107160 (E_RNA) where: Base-Base interactions energy: -39.278 where: short stacking energy: -38.137 Base-Backbone interact. energy: 0.286 local terms energy: -75.115276 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: 2.076 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: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -170.849484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.849484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.849484 (E_RNA) where: Base-Base interactions energy: -111.815 where: short stacking energy: -51.196 Base-Backbone interact. energy: -0.381 local terms energy: -58.653292 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -393.265252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.265252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.265252 (E_RNA) where: Base-Base interactions energy: -265.403 where: short stacking energy: -118.016 Base-Backbone interact. energy: -0.304 local terms energy: -127.558477 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -378.328115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.328115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.328115 (E_RNA) where: Base-Base interactions energy: -251.854 where: short stacking energy: -114.952 Base-Backbone interact. energy: -0.140 local terms energy: -126.334575 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -33.311 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: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -373.631412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.631412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.631412 (E_RNA) where: Base-Base interactions energy: -256.752 where: short stacking energy: -109.956 Base-Backbone interact. energy: -0.085 local terms energy: -116.793825 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -367.353314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.353314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.353314 (E_RNA) where: Base-Base interactions energy: -252.028 where: short stacking energy: -114.424 Base-Backbone interact. energy: -0.039 local terms energy: -115.286644 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -33.488 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: 453 Temperature: 1.100000 Total energy: -337.348061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.348061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.348061 (E_RNA) where: Base-Base interactions energy: -229.964 where: short stacking energy: -98.499 Base-Backbone interact. energy: -0.812 local terms energy: -106.571390 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -351.664033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.664033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.664033 (E_RNA) where: Base-Base interactions energy: -254.640 where: short stacking energy: -111.356 Base-Backbone interact. energy: -0.116 local terms energy: -96.908112 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -315.850987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.850987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.850987 (E_RNA) where: Base-Base interactions energy: -212.633 where: short stacking energy: -90.803 Base-Backbone interact. energy: -0.570 local terms energy: -102.647912 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -25.625 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: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -152.929978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.929978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.929978 (E_RNA) where: Base-Base interactions energy: -77.183 where: short stacking energy: -35.661 Base-Backbone interact. energy: -0.203 local terms energy: -75.544218 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: 2.256 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: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -130.354045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.354045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.354045 (E_RNA) where: Base-Base interactions energy: -46.533 where: short stacking energy: -41.372 Base-Backbone interact. energy: 1.672 local terms energy: -85.492859 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -7.346 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: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -210.536315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.536315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.536315 (E_RNA) where: Base-Base interactions energy: -127.358 where: short stacking energy: -53.994 Base-Backbone interact. energy: -0.164 local terms energy: -83.014461 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -393.451790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.451790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.451790 (E_RNA) where: Base-Base interactions energy: -262.448 where: short stacking energy: -118.291 Base-Backbone interact. energy: -0.030 local terms energy: -130.974372 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -17.974 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: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -375.946001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.946001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.946001 (E_RNA) where: Base-Base interactions energy: -259.198 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.177 local terms energy: -116.571797 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -378.714964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.714964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.714964 (E_RNA) where: Base-Base interactions energy: -252.063 where: short stacking energy: -111.943 Base-Backbone interact. energy: -0.150 local terms energy: -126.502045 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -33.268 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: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -367.718183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.718183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.718183 (E_RNA) where: Base-Base interactions energy: -246.014 where: short stacking energy: -112.445 Base-Backbone interact. energy: -0.644 local terms energy: -121.060290 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -359.539664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.539664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.539664 (E_RNA) where: Base-Base interactions energy: -243.900 where: short stacking energy: -108.140 Base-Backbone interact. energy: 1.125 local terms energy: -116.765349 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -332.941706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.941706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.941706 (E_RNA) where: Base-Base interactions energy: -225.532 where: short stacking energy: -90.954 Base-Backbone interact. energy: -0.051 local terms energy: -107.358513 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -292.312413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.312413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.312413 (E_RNA) where: Base-Base interactions energy: -194.709 where: short stacking energy: -76.406 Base-Backbone interact. energy: -0.837 local terms energy: -96.766761 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -28.455 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: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -153.145942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.145942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.145942 (E_RNA) where: Base-Base interactions energy: -75.020 where: short stacking energy: -52.688 Base-Backbone interact. energy: 0.331 local terms energy: -78.456447 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -8.323 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: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -218.038951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.038951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.038951 (E_RNA) where: Base-Base interactions energy: -136.440 where: short stacking energy: -63.707 Base-Backbone interact. energy: 0.079 local terms energy: -81.678812 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -18.053 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: 454 Temperature: 1.350000 Total energy: -102.855233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.855233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.855233 (E_RNA) where: Base-Base interactions energy: -45.558 where: short stacking energy: -40.478 Base-Backbone interact. energy: -0.734 local terms energy: -56.564113 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -398.317700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.317700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.317700 (E_RNA) where: Base-Base interactions energy: -273.097 where: short stacking energy: -118.936 Base-Backbone interact. energy: -0.618 local terms energy: -124.602369 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -16.016 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: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -384.196962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.196962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.196962 (E_RNA) where: Base-Base interactions energy: -255.316 where: short stacking energy: -117.390 Base-Backbone interact. energy: -0.002 local terms energy: -128.878537 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -372.460465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.460465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.460465 (E_RNA) where: Base-Base interactions energy: -248.872 where: short stacking energy: -108.540 Base-Backbone interact. energy: 0.110 local terms energy: -123.697598 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -17.279 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: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -369.397599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.397599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.397599 (E_RNA) where: Base-Base interactions energy: -245.268 where: short stacking energy: -111.464 Base-Backbone interact. energy: -0.738 local terms energy: -123.392052 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -18.773 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: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -363.915501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.915501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.915501 (E_RNA) where: Base-Base interactions energy: -255.530 where: short stacking energy: -112.704 Base-Backbone interact. energy: -0.000 local terms energy: -108.385114 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -337.996393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.996393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.996393 (E_RNA) where: Base-Base interactions energy: -231.625 where: short stacking energy: -90.131 Base-Backbone interact. energy: -0.039 local terms energy: -106.331592 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -289.829237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.829237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.829237 (E_RNA) where: Base-Base interactions energy: -194.270 where: short stacking energy: -88.925 Base-Backbone interact. energy: -0.768 local terms energy: -94.791403 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -294.687472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.687472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.687472 (E_RNA) where: Base-Base interactions energy: -200.934 where: short stacking energy: -77.929 Base-Backbone interact. energy: -0.133 local terms energy: -93.619978 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -109.276329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.276329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.276329 (E_RNA) where: Base-Base interactions energy: -42.390 where: short stacking energy: -38.952 Base-Backbone interact. energy: -0.161 local terms energy: -66.725973 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -10.156 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -5.577 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: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -105.984127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.984127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.984127 (E_RNA) where: Base-Base interactions energy: -38.349 where: short stacking energy: -33.399 Base-Backbone interact. energy: 0.015 local terms energy: -67.650077 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -13.100 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: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -391.457156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.457156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.457156 (E_RNA) where: Base-Base interactions energy: -268.507 where: short stacking energy: -125.921 Base-Backbone interact. energy: -0.007 local terms energy: -122.943302 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -37.999 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: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -389.991735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.991735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.991735 (E_RNA) where: Base-Base interactions energy: -262.889 where: short stacking energy: -121.504 Base-Backbone interact. energy: -0.566 local terms energy: -126.536812 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -39.812 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: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -378.474339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.474339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.474339 (E_RNA) where: Base-Base interactions energy: -253.338 where: short stacking energy: -112.775 Base-Backbone interact. energy: -0.042 local terms energy: -125.094502 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -33.029 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: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -347.741926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.741926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.741926 (E_RNA) where: Base-Base interactions energy: -236.912 where: short stacking energy: -101.100 Base-Backbone interact. energy: -0.004 local terms energy: -110.826062 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -357.852159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.852159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.852159 (E_RNA) where: Base-Base interactions energy: -248.025 where: short stacking energy: -106.749 Base-Backbone interact. energy: 2.867 local terms energy: -112.693590 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -33.593 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: 456 Temperature: 1.150000 Total energy: -302.583496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.583496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.583496 (E_RNA) where: Base-Base interactions energy: -203.311 where: short stacking energy: -88.014 Base-Backbone interact. energy: -0.046 local terms energy: -99.226292 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -12.460 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -282.101766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.101766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.101766 (E_RNA) where: Base-Base interactions energy: -191.689 where: short stacking energy: -82.380 Base-Backbone interact. energy: -0.103 local terms energy: -90.309977 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -13.709 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: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -288.236031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.236031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.236031 (E_RNA) where: Base-Base interactions energy: -187.563 where: short stacking energy: -84.751 Base-Backbone interact. energy: -0.271 local terms energy: -100.401778 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -116.287360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.287360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.287360 (E_RNA) where: Base-Base interactions energy: -48.189 where: short stacking energy: -36.423 Base-Backbone interact. energy: -0.986 local terms energy: -67.112372 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: 0.726 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: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -113.726999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.726999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.726999 (E_RNA) where: Base-Base interactions energy: -43.102 where: short stacking energy: -28.696 Base-Backbone interact. energy: -0.127 local terms energy: -70.498245 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -1.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -386.194103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.194103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.194103 (E_RNA) where: Base-Base interactions energy: -258.044 where: short stacking energy: -116.660 Base-Backbone interact. energy: -0.409 local terms energy: -127.741535 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -19.906 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: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -387.682685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.682685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.682685 (E_RNA) where: Base-Base interactions energy: -262.875 where: short stacking energy: -121.892 Base-Backbone interact. energy: -0.002 local terms energy: -124.806423 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -375.852758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.852758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.852758 (E_RNA) where: Base-Base interactions energy: -255.756 where: short stacking energy: -119.405 Base-Backbone interact. energy: 0.468 local terms energy: -120.565045 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -20.695 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: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -359.322287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.322287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.322287 (E_RNA) where: Base-Base interactions energy: -252.609 where: short stacking energy: -113.322 Base-Backbone interact. energy: -0.169 local terms energy: -106.544042 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -356.805809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.805809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.805809 (E_RNA) where: Base-Base interactions energy: -238.455 where: short stacking energy: -98.813 Base-Backbone interact. energy: -0.095 local terms energy: -118.255614 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -298.483798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.483798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.483798 (E_RNA) where: Base-Base interactions energy: -195.594 where: short stacking energy: -81.380 Base-Backbone interact. energy: -0.134 local terms energy: -102.756366 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -24.709 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: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -268.663702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.663702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.663702 (E_RNA) where: Base-Base interactions energy: -175.698 where: short stacking energy: -78.655 Base-Backbone interact. energy: -1.407 local terms energy: -91.558495 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -277.499712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.499712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.499712 (E_RNA) where: Base-Base interactions energy: -190.437 where: short stacking energy: -83.961 Base-Backbone interact. energy: -0.411 local terms energy: -86.651157 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -116.393988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.393988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.393988 (E_RNA) where: Base-Base interactions energy: -45.236 where: short stacking energy: -33.177 Base-Backbone interact. energy: -0.214 local terms energy: -70.943623 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -122.804361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.804361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.804361 (E_RNA) where: Base-Base interactions energy: -58.533 where: short stacking energy: -43.718 Base-Backbone interact. energy: 3.558 local terms energy: -67.829076 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -386.505301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.505301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.505301 (E_RNA) where: Base-Base interactions energy: -270.307 where: short stacking energy: -108.780 Base-Backbone interact. energy: -0.002 local terms energy: -116.195908 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -21.694 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: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -387.358174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.358174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.358174 (E_RNA) where: Base-Base interactions energy: -265.364 where: short stacking energy: -118.570 Base-Backbone interact. energy: -0.288 local terms energy: -121.705854 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -396.452851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.452851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.452851 (E_RNA) where: Base-Base interactions energy: -266.310 where: short stacking energy: -126.837 Base-Backbone interact. energy: -0.214 local terms energy: -129.929706 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -39.017 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: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -359.046916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.046916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.046916 (E_RNA) where: Base-Base interactions energy: -243.290 where: short stacking energy: -113.543 Base-Backbone interact. energy: -0.247 local terms energy: -115.509838 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -16.679 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: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -361.464601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.464601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.464601 (E_RNA) where: Base-Base interactions energy: -252.080 where: short stacking energy: -112.681 Base-Backbone interact. energy: 0.111 local terms energy: -109.495610 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -11.688 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -18.636 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: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -258.448244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.448244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.448244 (E_RNA) where: Base-Base interactions energy: -163.822 where: short stacking energy: -70.765 Base-Backbone interact. energy: -0.026 local terms energy: -94.600965 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -257.074632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.074632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.074632 (E_RNA) where: Base-Base interactions energy: -161.401 where: short stacking energy: -70.144 Base-Backbone interact. energy: -1.305 local terms energy: -94.368403 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -249.507479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.507479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.507479 (E_RNA) where: Base-Base interactions energy: -166.039 where: short stacking energy: -64.608 Base-Backbone interact. energy: -0.222 local terms energy: -83.246539 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -117.138974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.138974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.138974 (E_RNA) where: Base-Base interactions energy: -44.142 where: short stacking energy: -42.360 Base-Backbone interact. energy: 0.041 local terms energy: -73.038286 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -114.110937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.110937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.110937 (E_RNA) where: Base-Base interactions energy: -41.140 where: short stacking energy: -32.446 Base-Backbone interact. energy: -1.645 local terms energy: -71.325818 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -10.356 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: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -391.585928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.585928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.585928 (E_RNA) where: Base-Base interactions energy: -271.794 where: short stacking energy: -122.120 Base-Backbone interact. energy: -0.285 local terms energy: -119.506715 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -37.720 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: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -388.076320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.076320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.076320 (E_RNA) where: Base-Base interactions energy: -271.083 where: short stacking energy: -119.943 Base-Backbone interact. energy: -0.464 local terms energy: -116.529814 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -35.533 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: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -389.593285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.593285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.593285 (E_RNA) where: Base-Base interactions energy: -270.402 where: short stacking energy: -118.008 Base-Backbone interact. energy: -0.026 local terms energy: -119.165449 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -18.227 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: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -356.604163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.604163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.604163 (E_RNA) where: Base-Base interactions energy: -246.954 where: short stacking energy: -107.429 Base-Backbone interact. energy: -0.024 local terms energy: -109.626333 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -358.251507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.251507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.251507 (E_RNA) where: Base-Base interactions energy: -241.876 where: short stacking energy: -100.646 Base-Backbone interact. energy: -0.007 local terms energy: -116.368126 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -32.248 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: 459 Temperature: 1.150000 Total energy: -270.670844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.670844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.670844 (E_RNA) where: Base-Base interactions energy: -177.539 where: short stacking energy: -81.249 Base-Backbone interact. energy: -0.510 local terms energy: -92.621433 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -256.547187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.547187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.547187 (E_RNA) where: Base-Base interactions energy: -168.527 where: short stacking energy: -73.553 Base-Backbone interact. energy: -0.165 local terms energy: -87.855761 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -13.765 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: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -248.788792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.788792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.788792 (E_RNA) where: Base-Base interactions energy: -163.761 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.142 local terms energy: -84.886192 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -117.777905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.777905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.777905 (E_RNA) where: Base-Base interactions energy: -50.995 where: short stacking energy: -35.979 Base-Backbone interact. energy: -1.119 local terms energy: -65.664080 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -10.562 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: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -107.997263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.997263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.997263 (E_RNA) where: Base-Base interactions energy: -36.447 where: short stacking energy: -36.329 Base-Backbone interact. energy: -0.203 local terms energy: -71.346566 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -390.793137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.793137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.793137 (E_RNA) where: Base-Base interactions energy: -258.160 where: short stacking energy: -119.792 Base-Backbone interact. energy: -0.948 local terms energy: -131.684932 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -391.645934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.645934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.645934 (E_RNA) where: Base-Base interactions energy: -267.687 where: short stacking energy: -123.806 Base-Backbone interact. energy: -0.257 local terms energy: -123.702764 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -382.150834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.150834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.150834 (E_RNA) where: Base-Base interactions energy: -256.535 where: short stacking energy: -105.768 Base-Backbone interact. energy: -0.568 local terms energy: -125.048228 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -19.666 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: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -358.279266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.279266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.279266 (E_RNA) where: Base-Base interactions energy: -245.532 where: short stacking energy: -108.469 Base-Backbone interact. energy: -0.030 local terms energy: -112.716693 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -356.475930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.475930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.475930 (E_RNA) where: Base-Base interactions energy: -244.132 where: short stacking energy: -106.797 Base-Backbone interact. energy: -0.030 local terms energy: -112.313885 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -283.363284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.363284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.363284 (E_RNA) where: Base-Base interactions energy: -189.336 where: short stacking energy: -84.497 Base-Backbone interact. energy: -1.222 local terms energy: -92.805381 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -275.538357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.538357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.538357 (E_RNA) where: Base-Base interactions energy: -175.103 where: short stacking energy: -78.677 Base-Backbone interact. energy: -0.215 local terms energy: -100.220482 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -256.763937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.763937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.763937 (E_RNA) where: Base-Base interactions energy: -174.011 where: short stacking energy: -74.045 Base-Backbone interact. energy: -0.402 local terms energy: -82.351224 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -14.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -113.793220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.793220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.793220 (E_RNA) where: Base-Base interactions energy: -34.756 where: short stacking energy: -34.194 Base-Backbone interact. energy: -0.121 local terms energy: -78.917156 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -110.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.518537 (E_RNA) where: Base-Base interactions energy: -37.272 where: short stacking energy: -34.231 Base-Backbone interact. energy: -0.156 local terms energy: -73.090717 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -9.623 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: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -392.425822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.425822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.425822 (E_RNA) where: Base-Base interactions energy: -263.586 where: short stacking energy: -120.289 Base-Backbone interact. energy: -0.622 local terms energy: -128.217560 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.545 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: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -392.165816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.165816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.165816 (E_RNA) where: Base-Base interactions energy: -268.950 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.007 local terms energy: -123.208621 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -379.474053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.474053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.474053 (E_RNA) where: Base-Base interactions energy: -262.210 where: short stacking energy: -115.191 Base-Backbone interact. energy: -0.006 local terms energy: -117.258456 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -351.367433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.367433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.367433 (E_RNA) where: Base-Base interactions energy: -250.635 where: short stacking energy: -98.702 Base-Backbone interact. energy: -0.265 local terms energy: -100.467470 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -16.867 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: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -349.237645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.237645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.237645 (E_RNA) where: Base-Base interactions energy: -249.090 where: short stacking energy: -106.877 Base-Backbone interact. energy: 2.057 local terms energy: -102.204566 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -282.864228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.864228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.864228 (E_RNA) where: Base-Base interactions energy: -191.619 where: short stacking energy: -80.788 Base-Backbone interact. energy: -0.583 local terms energy: -90.661867 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -21.845 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: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -266.562150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.562150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.562150 (E_RNA) where: Base-Base interactions energy: -180.854 where: short stacking energy: -86.105 Base-Backbone interact. energy: -1.176 local terms energy: -84.532448 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -283.657586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.657586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.657586 (E_RNA) where: Base-Base interactions energy: -192.955 where: short stacking energy: -83.006 Base-Backbone interact. energy: -0.780 local terms energy: -89.922927 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -110.535925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.535925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.535925 (E_RNA) where: Base-Base interactions energy: -31.265 where: short stacking energy: -25.809 Base-Backbone interact. energy: -0.713 local terms energy: -78.557386 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -0.227 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: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -105.354453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.354453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.354453 (E_RNA) where: Base-Base interactions energy: -45.257 where: short stacking energy: -38.680 Base-Backbone interact. energy: -0.502 local terms energy: -59.596010 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: 3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -387.401701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.401701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.401701 (E_RNA) where: Base-Base interactions energy: -256.820 where: short stacking energy: -113.456 Base-Backbone interact. energy: -0.008 local terms energy: -130.573575 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -384.703210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.703210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.703210 (E_RNA) where: Base-Base interactions energy: -265.499 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.015 local terms energy: -119.189047 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -379.870695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.870695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.870695 (E_RNA) where: Base-Base interactions energy: -258.896 where: short stacking energy: -116.656 Base-Backbone interact. energy: -0.123 local terms energy: -120.852186 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -375.508545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.508545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.508545 (E_RNA) where: Base-Base interactions energy: -259.419 where: short stacking energy: -120.182 Base-Backbone interact. energy: -0.000 local terms energy: -116.089315 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -362.048598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.048598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.048598 (E_RNA) where: Base-Base interactions energy: -242.275 where: short stacking energy: -111.841 Base-Backbone interact. energy: -0.080 local terms energy: -119.693493 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -35.790 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: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -281.895814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.895814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.895814 (E_RNA) where: Base-Base interactions energy: -180.795 where: short stacking energy: -71.078 Base-Backbone interact. energy: -1.028 local terms energy: -100.072295 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -324.332327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.332327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.332327 (E_RNA) where: Base-Base interactions energy: -220.333 where: short stacking energy: -104.119 Base-Backbone interact. energy: -0.417 local terms energy: -103.582533 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -235.437795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.437795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.437795 (E_RNA) where: Base-Base interactions energy: -149.922 where: short stacking energy: -63.721 Base-Backbone interact. energy: -0.347 local terms energy: -85.168833 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -14.040 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: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -121.575961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.575961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.575961 (E_RNA) where: Base-Base interactions energy: -53.170 where: short stacking energy: -41.470 Base-Backbone interact. energy: -0.341 local terms energy: -68.064440 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -6.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -111.167552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.167552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.167552 (E_RNA) where: Base-Base interactions energy: -34.406 where: short stacking energy: -30.046 Base-Backbone interact. energy: -0.489 local terms energy: -76.271804 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: 3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -393.401385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.401385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.401385 (E_RNA) where: Base-Base interactions energy: -267.158 where: short stacking energy: -119.992 Base-Backbone interact. energy: -0.114 local terms energy: -126.129772 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -39.026 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: 463 Temperature: 0.950000 Total energy: -397.888619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.888619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.888619 (E_RNA) where: Base-Base interactions energy: -269.072 where: short stacking energy: -113.298 Base-Backbone interact. energy: -0.009 local terms energy: -128.808184 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -34.847 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: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -371.989013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.989013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.989013 (E_RNA) where: Base-Base interactions energy: -248.181 where: short stacking energy: -112.527 Base-Backbone interact. energy: -0.677 local terms energy: -123.130997 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -33.954 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: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -370.300683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.300683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.300683 (E_RNA) where: Base-Base interactions energy: -249.511 where: short stacking energy: -104.085 Base-Backbone interact. energy: -0.005 local terms energy: -120.785082 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -353.617334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.617334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.617334 (E_RNA) where: Base-Base interactions energy: -235.125 where: short stacking energy: -97.655 Base-Backbone interact. energy: -0.101 local terms energy: -118.391239 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -321.932243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.932243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.932243 (E_RNA) where: Base-Base interactions energy: -212.972 where: short stacking energy: -91.855 Base-Backbone interact. energy: -1.131 local terms energy: -107.828887 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -275.436208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.436208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.436208 (E_RNA) where: Base-Base interactions energy: -192.970 where: short stacking energy: -72.614 Base-Backbone interact. energy: -0.501 local terms energy: -81.965073 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -237.658686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.658686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.658686 (E_RNA) where: Base-Base interactions energy: -149.854 where: short stacking energy: -68.857 Base-Backbone interact. energy: -0.205 local terms energy: -87.600367 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -112.463552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.463552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.463552 (E_RNA) where: Base-Base interactions energy: -45.689 where: short stacking energy: -38.834 Base-Backbone interact. energy: -0.171 local terms energy: -66.603076 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -105.502365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.502365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.502365 (E_RNA) where: Base-Base interactions energy: -34.856 where: short stacking energy: -23.730 Base-Backbone interact. energy: -0.548 local terms energy: -70.098127 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -398.671313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.671313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.671313 (E_RNA) where: Base-Base interactions energy: -267.962 where: short stacking energy: -118.881 Base-Backbone interact. energy: -0.576 local terms energy: -130.134004 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -19.494 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: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -386.412701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.412701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.412701 (E_RNA) where: Base-Base interactions energy: -258.683 where: short stacking energy: -115.943 Base-Backbone interact. energy: -0.766 local terms energy: -126.963133 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -35.667 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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -377.299545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.299545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.299545 (E_RNA) where: Base-Base interactions energy: -254.508 where: short stacking energy: -114.832 Base-Backbone interact. energy: -0.578 local terms energy: -122.213752 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -375.140574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.140574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.140574 (E_RNA) where: Base-Base interactions energy: -251.284 where: short stacking energy: -113.789 Base-Backbone interact. energy: -0.355 local terms energy: -123.501404 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -361.520334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.520334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.520334 (E_RNA) where: Base-Base interactions energy: -243.294 where: short stacking energy: -111.606 Base-Backbone interact. energy: -0.021 local terms energy: -118.206017 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -301.962244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.962244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.962244 (E_RNA) where: Base-Base interactions energy: -206.760 where: short stacking energy: -93.518 Base-Backbone interact. energy: -0.094 local terms energy: -95.108055 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -7.367 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: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -266.370971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.370971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.370971 (E_RNA) where: Base-Base interactions energy: -160.423 where: short stacking energy: -78.803 Base-Backbone interact. energy: -0.648 local terms energy: -105.300062 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -229.421771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.421771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.421771 (E_RNA) where: Base-Base interactions energy: -151.932 where: short stacking energy: -60.889 Base-Backbone interact. energy: 0.946 local terms energy: -78.435709 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -9.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -138.526385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.526385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.526385 (E_RNA) where: Base-Base interactions energy: -47.840 where: short stacking energy: -47.774 Base-Backbone interact. energy: -0.131 local terms energy: -90.555718 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -13.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -117.963482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.963482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.963482 (E_RNA) where: Base-Base interactions energy: -53.836 where: short stacking energy: -43.510 Base-Backbone interact. energy: -0.261 local terms energy: -63.866354 where: bonds (distance) C4'-P energy: -11.512 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -10.597 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: 465 Temperature: 0.900000 Total energy: -388.534081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.534081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.534081 (E_RNA) where: Base-Base interactions energy: -270.750 where: short stacking energy: -121.080 Base-Backbone interact. energy: -0.632 local terms energy: -117.152194 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -385.346460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.346460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.346460 (E_RNA) where: Base-Base interactions energy: -257.385 where: short stacking energy: -127.473 Base-Backbone interact. energy: -0.003 local terms energy: -127.958999 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -19.398 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -380.207033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.207033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.207033 (E_RNA) where: Base-Base interactions energy: -260.761 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.181 local terms energy: -119.264468 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -385.122537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.122537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.122537 (E_RNA) where: Base-Base interactions energy: -262.067 where: short stacking energy: -122.960 Base-Backbone interact. energy: -0.008 local terms energy: -123.047538 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -365.086438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.086438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.086438 (E_RNA) where: Base-Base interactions energy: -254.617 where: short stacking energy: -114.508 Base-Backbone interact. energy: 0.609 local terms energy: -111.078826 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -35.137 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: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -311.576107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.576107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.576107 (E_RNA) where: Base-Base interactions energy: -203.136 where: short stacking energy: -78.446 Base-Backbone interact. energy: -0.460 local terms energy: -107.980420 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -271.514915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.514915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.514915 (E_RNA) where: Base-Base interactions energy: -170.819 where: short stacking energy: -61.979 Base-Backbone interact. energy: -1.481 local terms energy: -99.215041 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -20.014 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: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -268.667030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.667030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.667030 (E_RNA) where: Base-Base interactions energy: -175.850 where: short stacking energy: -77.689 Base-Backbone interact. energy: -0.140 local terms energy: -92.676987 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -113.025063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.025063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.025063 (E_RNA) where: Base-Base interactions energy: -47.906 where: short stacking energy: -32.220 Base-Backbone interact. energy: 4.128 local terms energy: -69.246917 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: 1.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -141.265334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.265334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.265334 (E_RNA) where: Base-Base interactions energy: -73.728 where: short stacking energy: -40.087 Base-Backbone interact. energy: -0.924 local terms energy: -66.612916 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -385.527532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.527532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.527532 (E_RNA) where: Base-Base interactions energy: -260.323 where: short stacking energy: -114.867 Base-Backbone interact. energy: -0.008 local terms energy: -125.196354 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.057 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: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -384.134766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.134766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.134766 (E_RNA) where: Base-Base interactions energy: -261.784 where: short stacking energy: -116.650 Base-Backbone interact. energy: -0.203 local terms energy: -122.148118 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -379.494182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.494182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.494182 (E_RNA) where: Base-Base interactions energy: -260.145 where: short stacking energy: -120.743 Base-Backbone interact. energy: -0.366 local terms energy: -118.982712 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -372.056125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.056125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.056125 (E_RNA) where: Base-Base interactions energy: -256.014 where: short stacking energy: -117.251 Base-Backbone interact. energy: -0.045 local terms energy: -115.996577 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -33.928 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: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -368.755226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.755226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.755226 (E_RNA) where: Base-Base interactions energy: -249.607 where: short stacking energy: -114.087 Base-Backbone interact. energy: -0.024 local terms energy: -119.124679 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -335.732866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.732866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.732866 (E_RNA) where: Base-Base interactions energy: -230.531 where: short stacking energy: -103.572 Base-Backbone interact. energy: -0.346 local terms energy: -104.855799 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -303.629836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.629836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.629836 (E_RNA) where: Base-Base interactions energy: -214.986 where: short stacking energy: -86.282 Base-Backbone interact. energy: -1.881 local terms energy: -86.763462 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -21.355 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: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -266.682069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.682069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.682069 (E_RNA) where: Base-Base interactions energy: -172.983 where: short stacking energy: -64.383 Base-Backbone interact. energy: -1.009 local terms energy: -92.689561 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -16.513 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: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -170.623755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.623755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.623755 (E_RNA) where: Base-Base interactions energy: -96.128 where: short stacking energy: -45.090 Base-Backbone interact. energy: -1.114 local terms energy: -73.381617 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -107.589617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.589617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.589617 (E_RNA) where: Base-Base interactions energy: -40.876 where: short stacking energy: -33.279 Base-Backbone interact. energy: -0.381 local terms energy: -66.332968 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: 2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -396.637717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.637717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.637717 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -122.128 Base-Backbone interact. energy: -0.002 local terms energy: -131.539165 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -388.090557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.090557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.090557 (E_RNA) where: Base-Base interactions energy: -261.702 where: short stacking energy: -119.878 Base-Backbone interact. energy: -0.009 local terms energy: -126.379473 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -386.634785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.634785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.634785 (E_RNA) where: Base-Base interactions energy: -259.946 where: short stacking energy: -118.693 Base-Backbone interact. energy: -0.002 local terms energy: -126.686984 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -37.072 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: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -367.828399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.828399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.828399 (E_RNA) where: Base-Base interactions energy: -240.705 where: short stacking energy: -108.773 Base-Backbone interact. energy: -0.049 local terms energy: -127.074390 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -16.826 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: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -360.485513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.485513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.485513 (E_RNA) where: Base-Base interactions energy: -247.172 where: short stacking energy: -110.850 Base-Backbone interact. energy: -0.008 local terms energy: -113.305319 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -326.525304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.525304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.525304 (E_RNA) where: Base-Base interactions energy: -223.126 where: short stacking energy: -100.977 Base-Backbone interact. energy: -0.088 local terms energy: -103.311624 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -305.166798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.166798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.166798 (E_RNA) where: Base-Base interactions energy: -205.803 where: short stacking energy: -78.381 Base-Backbone interact. energy: 0.070 local terms energy: -99.433614 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -22.083 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: 467 Temperature: 1.250000 Total energy: -257.644933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.644933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.644933 (E_RNA) where: Base-Base interactions energy: -166.700 where: short stacking energy: -74.950 Base-Backbone interact. energy: -0.509 local terms energy: -90.436204 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -189.071239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.071239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.071239 (E_RNA) where: Base-Base interactions energy: -108.177 where: short stacking energy: -64.277 Base-Backbone interact. energy: -0.146 local terms energy: -80.747746 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -15.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -106.145676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.145676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.145676 (E_RNA) where: Base-Base interactions energy: -43.315 where: short stacking energy: -41.787 Base-Backbone interact. energy: -1.025 local terms energy: -61.805011 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -0.769 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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -391.275563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.275563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.275563 (E_RNA) where: Base-Base interactions energy: -256.392 where: short stacking energy: -112.313 Base-Backbone interact. energy: -0.231 local terms energy: -134.652391 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -385.134890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.134890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.134890 (E_RNA) where: Base-Base interactions energy: -272.131 where: short stacking energy: -127.664 Base-Backbone interact. energy: -0.004 local terms energy: -112.999673 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -378.826772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.826772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.826772 (E_RNA) where: Base-Base interactions energy: -255.479 where: short stacking energy: -118.106 Base-Backbone interact. energy: -0.643 local terms energy: -122.705214 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -34.922 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: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -364.004008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.004008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.004008 (E_RNA) where: Base-Base interactions energy: -239.530 where: short stacking energy: -108.337 Base-Backbone interact. energy: 0.520 local terms energy: -124.993550 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -34.322 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: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -368.712667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.712667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.712667 (E_RNA) where: Base-Base interactions energy: -253.942 where: short stacking energy: -108.979 Base-Backbone interact. energy: -0.419 local terms energy: -114.352033 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -348.580647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.580647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.580647 (E_RNA) where: Base-Base interactions energy: -245.879 where: short stacking energy: -109.847 Base-Backbone interact. energy: -0.173 local terms energy: -102.529140 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -14.555 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: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -276.636322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.636322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.636322 (E_RNA) where: Base-Base interactions energy: -167.262 where: short stacking energy: -73.466 Base-Backbone interact. energy: -0.256 local terms energy: -109.118938 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -264.969212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.969212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.969212 (E_RNA) where: Base-Base interactions energy: -176.041 where: short stacking energy: -72.291 Base-Backbone interact. energy: -1.034 local terms energy: -87.894731 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -16.442 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: 468 Temperature: 1.300000 Total energy: -117.842499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.842499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.842499 (E_RNA) where: Base-Base interactions energy: -45.130 where: short stacking energy: -36.245 Base-Backbone interact. energy: -0.170 local terms energy: -72.543132 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -11.576 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -181.254608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.254608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.254608 (E_RNA) where: Base-Base interactions energy: -96.161 where: short stacking energy: -52.192 Base-Backbone interact. energy: -0.127 local terms energy: -84.966905 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -399.527152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.527152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.527152 (E_RNA) where: Base-Base interactions energy: -270.569 where: short stacking energy: -126.466 Base-Backbone interact. energy: -0.538 local terms energy: -128.419959 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -18.927 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: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -387.540823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.540823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.540823 (E_RNA) where: Base-Base interactions energy: -267.825 where: short stacking energy: -123.534 Base-Backbone interact. energy: -0.000 local terms energy: -119.715375 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -381.487104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.487104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.487104 (E_RNA) where: Base-Base interactions energy: -260.089 where: short stacking energy: -111.471 Base-Backbone interact. energy: -0.068 local terms energy: -121.330482 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -366.339412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.339412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.339412 (E_RNA) where: Base-Base interactions energy: -253.463 where: short stacking energy: -109.273 Base-Backbone interact. energy: -1.901 local terms energy: -110.975060 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -365.057307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.057307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.057307 (E_RNA) where: Base-Base interactions energy: -252.540 where: short stacking energy: -110.213 Base-Backbone interact. energy: -0.569 local terms energy: -111.948816 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -326.672389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.672389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.672389 (E_RNA) where: Base-Base interactions energy: -215.054 where: short stacking energy: -95.879 Base-Backbone interact. energy: -0.920 local terms energy: -110.697587 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -307.384122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.384122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.384122 (E_RNA) where: Base-Base interactions energy: -202.676 where: short stacking energy: -91.624 Base-Backbone interact. energy: 0.620 local terms energy: -105.328496 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -280.907883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.907883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.907883 (E_RNA) where: Base-Base interactions energy: -184.957 where: short stacking energy: -82.228 Base-Backbone interact. energy: -0.314 local terms energy: -95.636580 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -118.362215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.362215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.362215 (E_RNA) where: Base-Base interactions energy: -44.446 where: short stacking energy: -35.199 Base-Backbone interact. energy: -0.430 local terms energy: -73.485754 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -178.433136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.433136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.433136 (E_RNA) where: Base-Base interactions energy: -102.664 where: short stacking energy: -55.823 Base-Backbone interact. energy: -0.116 local terms energy: -75.652932 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -389.573231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.573231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.573231 (E_RNA) where: Base-Base interactions energy: -262.587 where: short stacking energy: -117.119 Base-Backbone interact. energy: -0.432 local terms energy: -126.553749 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -386.086210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.086210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.086210 (E_RNA) where: Base-Base interactions energy: -260.643 where: short stacking energy: -118.728 Base-Backbone interact. energy: -0.042 local terms energy: -125.401229 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -385.962700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.962700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.962700 (E_RNA) where: Base-Base interactions energy: -268.706 where: short stacking energy: -117.191 Base-Backbone interact. energy: -0.306 local terms energy: -116.950972 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -361.743317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.743317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.743317 (E_RNA) where: Base-Base interactions energy: -248.076 where: short stacking energy: -107.123 Base-Backbone interact. energy: -0.106 local terms energy: -113.561002 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -363.487297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.487297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.487297 (E_RNA) where: Base-Base interactions energy: -253.801 where: short stacking energy: -114.983 Base-Backbone interact. energy: -0.023 local terms energy: -109.663185 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -323.555891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.555891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.555891 (E_RNA) where: Base-Base interactions energy: -217.305 where: short stacking energy: -92.681 Base-Backbone interact. energy: -0.863 local terms energy: -105.387748 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -301.323987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.323987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.323987 (E_RNA) where: Base-Base interactions energy: -194.470 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.024 local terms energy: -106.829588 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -283.222180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.222180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.222180 (E_RNA) where: Base-Base interactions energy: -185.781 where: short stacking energy: -79.161 Base-Backbone interact. energy: -0.139 local terms energy: -97.302237 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -23.193 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: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -113.274259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.274259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.274259 (E_RNA) where: Base-Base interactions energy: -49.197 where: short stacking energy: -36.247 Base-Backbone interact. energy: -0.445 local terms energy: -63.631987 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -0.831 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: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -103.847442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.847442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.847442 (E_RNA) where: Base-Base interactions energy: -35.639 where: short stacking energy: -34.172 Base-Backbone interact. energy: -0.004 local terms energy: -68.204224 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -401.461192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.461192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.461192 (E_RNA) where: Base-Base interactions energy: -269.590 where: short stacking energy: -118.602 Base-Backbone interact. energy: -0.006 local terms energy: -131.865039 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -388.247846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.247846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.247846 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -119.145 Base-Backbone interact. energy: -0.000 local terms energy: -125.218870 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -35.617 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: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -385.509665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.509665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.509665 (E_RNA) where: Base-Base interactions energy: -265.946 where: short stacking energy: -121.249 Base-Backbone interact. energy: -0.219 local terms energy: -119.344481 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -362.543719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.543719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.543719 (E_RNA) where: Base-Base interactions energy: -249.826 where: short stacking energy: -110.454 Base-Backbone interact. energy: -1.050 local terms energy: -111.667398 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -18.367 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: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -360.309976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.309976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.309976 (E_RNA) where: Base-Base interactions energy: -244.803 where: short stacking energy: -112.941 Base-Backbone interact. energy: 0.921 local terms energy: -116.428019 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -306.133562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.133562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.133562 (E_RNA) where: Base-Base interactions energy: -204.632 where: short stacking energy: -90.182 Base-Backbone interact. energy: -0.022 local terms energy: -101.480119 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -319.091222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.091222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.091222 (E_RNA) where: Base-Base interactions energy: -217.763 where: short stacking energy: -96.627 Base-Backbone interact. energy: 0.026 local terms energy: -101.353517 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -314.486992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.486992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.486992 (E_RNA) where: Base-Base interactions energy: -217.254 where: short stacking energy: -86.967 Base-Backbone interact. energy: -0.082 local terms energy: -97.150779 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -122.071241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.071241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.071241 (E_RNA) where: Base-Base interactions energy: -48.439 where: short stacking energy: -43.454 Base-Backbone interact. energy: -0.165 local terms energy: -73.467171 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -2.712 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -115.831215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.831215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.831215 (E_RNA) where: Base-Base interactions energy: -40.864 where: short stacking energy: -27.931 Base-Backbone interact. energy: 0.973 local terms energy: -75.940486 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -9.508 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: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -384.890300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.890300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.890300 (E_RNA) where: Base-Base interactions energy: -263.918 where: short stacking energy: -114.995 Base-Backbone interact. energy: -1.121 local terms energy: -119.851764 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -382.080076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.080076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.080076 (E_RNA) where: Base-Base interactions energy: -260.157 where: short stacking energy: -118.623 Base-Backbone interact. energy: -0.304 local terms energy: -121.618558 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -383.230748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.230748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.230748 (E_RNA) where: Base-Base interactions energy: -258.273 where: short stacking energy: -118.080 Base-Backbone interact. energy: 0.220 local terms energy: -125.177575 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -368.805504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.805504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.805504 (E_RNA) where: Base-Base interactions energy: -254.195 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.032 local terms energy: -114.578496 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -360.928027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.928027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.928027 (E_RNA) where: Base-Base interactions energy: -246.809 where: short stacking energy: -114.085 Base-Backbone interact. energy: -0.673 local terms energy: -113.446053 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -18.248 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: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -323.976366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.976366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.976366 (E_RNA) where: Base-Base interactions energy: -216.782 where: short stacking energy: -94.153 Base-Backbone interact. energy: -1.047 local terms energy: -106.147489 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -31.583 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: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -296.822931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.822931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.822931 (E_RNA) where: Base-Base interactions energy: -199.004 where: short stacking energy: -88.452 Base-Backbone interact. energy: -0.095 local terms energy: -97.724226 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -27.576 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: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -264.002746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.002746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.002746 (E_RNA) where: Base-Base interactions energy: -177.516 where: short stacking energy: -66.920 Base-Backbone interact. energy: -0.575 local terms energy: -85.912337 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -121.047051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.047051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.047051 (E_RNA) where: Base-Base interactions energy: -51.149 where: short stacking energy: -41.632 Base-Backbone interact. energy: -0.506 local terms energy: -69.391529 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -106.051345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.051345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.051345 (E_RNA) where: Base-Base interactions energy: -36.966 where: short stacking energy: -26.109 Base-Backbone interact. energy: -0.155 local terms energy: -68.930329 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: 3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -393.563634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.563634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.563634 (E_RNA) where: Base-Base interactions energy: -259.595 where: short stacking energy: -122.107 Base-Backbone interact. energy: -0.016 local terms energy: -133.951811 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -382.367882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.367882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.367882 (E_RNA) where: Base-Base interactions energy: -259.806 where: short stacking energy: -117.288 Base-Backbone interact. energy: -0.088 local terms energy: -122.473610 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -37.651 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: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -377.320181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.320181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.320181 (E_RNA) where: Base-Base interactions energy: -253.216 where: short stacking energy: -113.896 Base-Backbone interact. energy: -1.787 local terms energy: -122.316979 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -37.503 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: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -372.209467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.209467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.209467 (E_RNA) where: Base-Base interactions energy: -255.389 where: short stacking energy: -119.871 Base-Backbone interact. energy: -0.595 local terms energy: -116.225733 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -35.529 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: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -363.505865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.505865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.505865 (E_RNA) where: Base-Base interactions energy: -255.505 where: short stacking energy: -110.044 Base-Backbone interact. energy: -0.561 local terms energy: -107.440378 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -38.056 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: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -330.613134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.613134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.613134 (E_RNA) where: Base-Base interactions energy: -213.757 where: short stacking energy: -89.822 Base-Backbone interact. energy: -0.670 local terms energy: -116.185770 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -29.966 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: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -290.010751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.010751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.010751 (E_RNA) where: Base-Base interactions energy: -189.342 where: short stacking energy: -79.019 Base-Backbone interact. energy: -0.963 local terms energy: -99.705656 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -21.436 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: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -257.094606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.094606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.094606 (E_RNA) where: Base-Base interactions energy: -168.904 where: short stacking energy: -77.452 Base-Backbone interact. energy: -0.791 local terms energy: -87.399237 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -118.210435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.210435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.210435 (E_RNA) where: Base-Base interactions energy: -49.538 where: short stacking energy: -37.979 Base-Backbone interact. energy: -0.088 local terms energy: -68.584762 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -135.956962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.956962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.956962 (E_RNA) where: Base-Base interactions energy: -71.817 where: short stacking energy: -50.200 Base-Backbone interact. energy: -0.155 local terms energy: -63.985705 where: bonds (distance) C4'-P energy: -7.632 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -1.259 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: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -377.713097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.713097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.713097 (E_RNA) where: Base-Base interactions energy: -258.422 where: short stacking energy: -109.514 Base-Backbone interact. energy: -0.039 local terms energy: -119.251722 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -29.898 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: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -385.894918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.894918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.894918 (E_RNA) where: Base-Base interactions energy: -267.561 where: short stacking energy: -118.870 Base-Backbone interact. energy: -0.024 local terms energy: -118.309369 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -15.858 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: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -375.272930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.272930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.272930 (E_RNA) where: Base-Base interactions energy: -259.761 where: short stacking energy: -116.650 Base-Backbone interact. energy: -0.511 local terms energy: -115.000685 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -30.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -372.771724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.771724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.771724 (E_RNA) where: Base-Base interactions energy: -248.139 where: short stacking energy: -113.818 Base-Backbone interact. energy: -0.589 local terms energy: -124.042743 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -353.051899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.051899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.051899 (E_RNA) where: Base-Base interactions energy: -242.648 where: short stacking energy: -110.453 Base-Backbone interact. energy: -0.368 local terms energy: -110.035918 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -308.212228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.212228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.212228 (E_RNA) where: Base-Base interactions energy: -209.784 where: short stacking energy: -87.262 Base-Backbone interact. energy: -0.467 local terms energy: -97.960364 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -304.005105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.005105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.005105 (E_RNA) where: Base-Base interactions energy: -195.041 where: short stacking energy: -86.983 Base-Backbone interact. energy: -1.163 local terms energy: -107.801273 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -243.350859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.350859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.350859 (E_RNA) where: Base-Base interactions energy: -164.497 where: short stacking energy: -72.859 Base-Backbone interact. energy: -0.302 local terms energy: -78.551803 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -11.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -126.161887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.161887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.161887 (E_RNA) where: Base-Base interactions energy: -50.877 where: short stacking energy: -46.068 Base-Backbone interact. energy: 1.070 local terms energy: -76.354834 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -10.375 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: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -112.554917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.554917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.554917 (E_RNA) where: Base-Base interactions energy: -37.283 where: short stacking energy: -35.415 Base-Backbone interact. energy: -0.160 local terms energy: -75.111939 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -10.207 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: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -391.341430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.341430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.341430 (E_RNA) where: Base-Base interactions energy: -263.200 where: short stacking energy: -109.697 Base-Backbone interact. energy: -1.417 local terms energy: -126.724093 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -19.342 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: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -393.119781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.119781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.119781 (E_RNA) where: Base-Base interactions energy: -271.342 where: short stacking energy: -123.759 Base-Backbone interact. energy: -0.158 local terms energy: -121.620088 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -36.287 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: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -382.079149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.079149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.079149 (E_RNA) where: Base-Base interactions energy: -264.914 where: short stacking energy: -114.846 Base-Backbone interact. energy: -0.339 local terms energy: -116.826001 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -16.424 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: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -367.930089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.930089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.930089 (E_RNA) where: Base-Base interactions energy: -250.828 where: short stacking energy: -113.673 Base-Backbone interact. energy: 0.272 local terms energy: -117.374604 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -34.756 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: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -351.929269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.929269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.929269 (E_RNA) where: Base-Base interactions energy: -241.664 where: short stacking energy: -111.263 Base-Backbone interact. energy: -0.474 local terms energy: -109.791617 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -31.926 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: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -340.009955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.009955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.009955 (E_RNA) where: Base-Base interactions energy: -234.109 where: short stacking energy: -103.918 Base-Backbone interact. energy: -1.373 local terms energy: -104.528067 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -271.981837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.981837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.981837 (E_RNA) where: Base-Base interactions energy: -186.901 where: short stacking energy: -74.305 Base-Backbone interact. energy: -0.426 local terms energy: -84.654932 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -229.389128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.389128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.389128 (E_RNA) where: Base-Base interactions energy: -144.366 where: short stacking energy: -52.847 Base-Backbone interact. energy: -0.492 local terms energy: -84.531044 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -123.152548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.152548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.152548 (E_RNA) where: Base-Base interactions energy: -44.606 where: short stacking energy: -44.606 Base-Backbone interact. energy: -0.242 local terms energy: -78.304199 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -7.758 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: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -109.661713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.661713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.661713 (E_RNA) where: Base-Base interactions energy: -46.267 where: short stacking energy: -37.489 Base-Backbone interact. energy: 0.043 local terms energy: -63.437628 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: 3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -391.367755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.367755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.367755 (E_RNA) where: Base-Base interactions energy: -265.009 where: short stacking energy: -119.493 Base-Backbone interact. energy: -0.002 local terms energy: -126.357137 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -20.346 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: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -384.127864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.127864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.127864 (E_RNA) where: Base-Base interactions energy: -256.122 where: short stacking energy: -110.661 Base-Backbone interact. energy: -0.014 local terms energy: -127.992212 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -37.566 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: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -385.949498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.949498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.949498 (E_RNA) where: Base-Base interactions energy: -254.341 where: short stacking energy: -114.302 Base-Backbone interact. energy: -0.281 local terms energy: -131.326600 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -375.252335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.252335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.252335 (E_RNA) where: Base-Base interactions energy: -254.429 where: short stacking energy: -114.152 Base-Backbone interact. energy: 1.141 local terms energy: -121.964556 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -32.644 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -342.838761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.838761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.838761 (E_RNA) where: Base-Base interactions energy: -230.480 where: short stacking energy: -100.151 Base-Backbone interact. energy: -0.637 local terms energy: -111.721920 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -16.882 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: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -332.572580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.572580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.572580 (E_RNA) where: Base-Base interactions energy: -227.121 where: short stacking energy: -99.015 Base-Backbone interact. energy: -0.054 local terms energy: -105.397221 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -247.254567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.254567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.254567 (E_RNA) where: Base-Base interactions energy: -160.898 where: short stacking energy: -60.586 Base-Backbone interact. energy: -0.428 local terms energy: -85.928856 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -14.396 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: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -264.095068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.095068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.095068 (E_RNA) where: Base-Base interactions energy: -175.901 where: short stacking energy: -78.790 Base-Backbone interact. energy: 1.395 local terms energy: -89.588839 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -18.143 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: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -117.515151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.515151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.515151 (E_RNA) where: Base-Base interactions energy: -35.494 where: short stacking energy: -27.822 Base-Backbone interact. energy: -1.195 local terms energy: -80.825693 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -108.450064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.450064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.450064 (E_RNA) where: Base-Base interactions energy: -35.720 where: short stacking energy: -29.615 Base-Backbone interact. energy: -0.585 local terms energy: -72.145554 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: 0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -385.039645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.039645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.039645 (E_RNA) where: Base-Base interactions energy: -256.227 where: short stacking energy: -111.605 Base-Backbone interact. energy: -0.803 local terms energy: -128.009310 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -15.234 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: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -377.071871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.071871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.071871 (E_RNA) where: Base-Base interactions energy: -261.659 where: short stacking energy: -117.224 Base-Backbone interact. energy: -0.004 local terms energy: -115.408720 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -376.311971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.311971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.311971 (E_RNA) where: Base-Base interactions energy: -256.873 where: short stacking energy: -109.861 Base-Backbone interact. energy: -0.109 local terms energy: -119.329795 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -364.273282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.273282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.273282 (E_RNA) where: Base-Base interactions energy: -259.023 where: short stacking energy: -117.541 Base-Backbone interact. energy: -1.209 local terms energy: -104.040789 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -359.551175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.551175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.551175 (E_RNA) where: Base-Base interactions energy: -251.905 where: short stacking energy: -108.360 Base-Backbone interact. energy: -0.340 local terms energy: -107.306130 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -328.117532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.117532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.117532 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -92.173 Base-Backbone interact. energy: -0.599 local terms energy: -101.359484 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -26.733 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: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -248.656376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.656376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.656376 (E_RNA) where: Base-Base interactions energy: -170.126 where: short stacking energy: -76.654 Base-Backbone interact. energy: -0.957 local terms energy: -77.573628 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -224.139065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.139065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.139065 (E_RNA) where: Base-Base interactions energy: -136.877 where: short stacking energy: -58.844 Base-Backbone interact. energy: -0.012 local terms energy: -87.249184 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -13.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -117.214410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.214410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.214410 (E_RNA) where: Base-Base interactions energy: -49.322 where: short stacking energy: -35.341 Base-Backbone interact. energy: 1.020 local terms energy: -68.912586 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: 1.839 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: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -115.736618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.736618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.736618 (E_RNA) where: Base-Base interactions energy: -39.607 where: short stacking energy: -20.873 Base-Backbone interact. energy: -0.407 local terms energy: -75.722565 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -388.767526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.767526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.767526 (E_RNA) where: Base-Base interactions energy: -264.170 where: short stacking energy: -110.406 Base-Backbone interact. energy: -0.155 local terms energy: -124.442194 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -383.728945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.728945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.728945 (E_RNA) where: Base-Base interactions energy: -263.302 where: short stacking energy: -114.719 Base-Backbone interact. energy: -0.413 local terms energy: -120.013633 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -363.684505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.684505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.684505 (E_RNA) where: Base-Base interactions energy: -251.561 where: short stacking energy: -118.317 Base-Backbone interact. energy: -0.004 local terms energy: -112.119911 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -37.377 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: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -386.489745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.489745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.489745 (E_RNA) where: Base-Base interactions energy: -266.556 where: short stacking energy: -121.743 Base-Backbone interact. energy: -0.050 local terms energy: -119.883736 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -37.308 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: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -358.415601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.415601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.415601 (E_RNA) where: Base-Base interactions energy: -253.914 where: short stacking energy: -111.765 Base-Backbone interact. energy: -0.003 local terms energy: -104.498425 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -363.254753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.254753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.254753 (E_RNA) where: Base-Base interactions energy: -247.318 where: short stacking energy: -112.693 Base-Backbone interact. energy: -0.126 local terms energy: -115.810386 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -286.778513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.778513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.778513 (E_RNA) where: Base-Base interactions energy: -200.075 where: short stacking energy: -86.177 Base-Backbone interact. energy: -0.059 local terms energy: -86.644757 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -20.809 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: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -186.596321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.596321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.596321 (E_RNA) where: Base-Base interactions energy: -111.030 where: short stacking energy: -49.423 Base-Backbone interact. energy: 0.274 local terms energy: -75.841284 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -8.637 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: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -113.128975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.128975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.128975 (E_RNA) where: Base-Base interactions energy: -46.931 where: short stacking energy: -36.272 Base-Backbone interact. energy: -0.211 local terms energy: -65.986781 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -2.182 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: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -126.435914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.435914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.435914 (E_RNA) where: Base-Base interactions energy: -49.233 where: short stacking energy: -32.703 Base-Backbone interact. energy: -0.386 local terms energy: -76.817055 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -390.437545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.437545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.437545 (E_RNA) where: Base-Base interactions energy: -266.218 where: short stacking energy: -116.417 Base-Backbone interact. energy: -0.653 local terms energy: -123.566089 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -13.269 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: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -396.172931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.172931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.172931 (E_RNA) where: Base-Base interactions energy: -270.333 where: short stacking energy: -121.204 Base-Backbone interact. energy: -0.001 local terms energy: -125.838421 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -33.069 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: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -346.230945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.230945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.230945 (E_RNA) where: Base-Base interactions energy: -226.633 where: short stacking energy: -109.376 Base-Backbone interact. energy: -0.004 local terms energy: -119.594398 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -358.790458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.790458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.790458 (E_RNA) where: Base-Base interactions energy: -245.737 where: short stacking energy: -101.213 Base-Backbone interact. energy: -0.001 local terms energy: -113.051832 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -351.469469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.469469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.469469 (E_RNA) where: Base-Base interactions energy: -240.498 where: short stacking energy: -102.844 Base-Backbone interact. energy: -0.035 local terms energy: -110.936921 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -30.015 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: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -352.169436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.169436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.169436 (E_RNA) where: Base-Base interactions energy: -241.336 where: short stacking energy: -108.528 Base-Backbone interact. energy: -0.208 local terms energy: -110.625490 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -320.425906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.425906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.425906 (E_RNA) where: Base-Base interactions energy: -221.062 where: short stacking energy: -88.674 Base-Backbone interact. energy: 0.311 local terms energy: -99.674619 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -228.056892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.056892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.056892 (E_RNA) where: Base-Base interactions energy: -146.834 where: short stacking energy: -68.752 Base-Backbone interact. energy: 1.177 local terms energy: -82.399884 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -16.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -114.385552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.385552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.385552 (E_RNA) where: Base-Base interactions energy: -44.165 where: short stacking energy: -34.167 Base-Backbone interact. energy: -0.410 local terms energy: -69.810694 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -8.802 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: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -116.839794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.839794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.839794 (E_RNA) where: Base-Base interactions energy: -52.037 where: short stacking energy: -51.340 Base-Backbone interact. energy: 2.732 local terms energy: -67.534346 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -4.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -395.354866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.354866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.354866 (E_RNA) where: Base-Base interactions energy: -276.394 where: short stacking energy: -122.335 Base-Backbone interact. energy: -0.004 local terms energy: -118.956731 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -395.215667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.215667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.215667 (E_RNA) where: Base-Base interactions energy: -263.278 where: short stacking energy: -115.967 Base-Backbone interact. energy: -0.002 local terms energy: -131.936279 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -386.102413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.102413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.102413 (E_RNA) where: Base-Base interactions energy: -263.241 where: short stacking energy: -116.352 Base-Backbone interact. energy: -0.609 local terms energy: -122.252490 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -36.779 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: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -351.981457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.981457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.981457 (E_RNA) where: Base-Base interactions energy: -230.129 where: short stacking energy: -106.497 Base-Backbone interact. energy: -0.098 local terms energy: -121.754724 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -17.885 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: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -360.184755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.184755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.184755 (E_RNA) where: Base-Base interactions energy: -247.520 where: short stacking energy: -106.740 Base-Backbone interact. energy: -0.099 local terms energy: -112.565426 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -31.809 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: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -350.865120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.865120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.865120 (E_RNA) where: Base-Base interactions energy: -232.193 where: short stacking energy: -106.838 Base-Backbone interact. energy: 1.433 local terms energy: -120.105657 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -32.664 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: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -310.491383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.491383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.491383 (E_RNA) where: Base-Base interactions energy: -207.195 where: short stacking energy: -85.619 Base-Backbone interact. energy: -0.166 local terms energy: -103.130288 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -232.213012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.213012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.213012 (E_RNA) where: Base-Base interactions energy: -141.145 where: short stacking energy: -65.148 Base-Backbone interact. energy: -0.194 local terms energy: -90.873687 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -14.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -123.602461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.602461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.602461 (E_RNA) where: Base-Base interactions energy: -37.348 where: short stacking energy: -32.861 Base-Backbone interact. energy: -0.361 local terms energy: -85.892789 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -7.517 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: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -104.780229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.780229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.780229 (E_RNA) where: Base-Base interactions energy: -36.810 where: short stacking energy: -33.852 Base-Backbone interact. energy: -0.221 local terms energy: -67.749093 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -399.428130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.428130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.428130 (E_RNA) where: Base-Base interactions energy: -275.515 where: short stacking energy: -123.935 Base-Backbone interact. energy: -0.000 local terms energy: -123.913232 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -388.421961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.421961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.421961 (E_RNA) where: Base-Base interactions energy: -267.880 where: short stacking energy: -121.631 Base-Backbone interact. energy: 0.163 local terms energy: -120.704852 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -381.257383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.257383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.257383 (E_RNA) where: Base-Base interactions energy: -261.402 where: short stacking energy: -115.099 Base-Backbone interact. energy: -0.006 local terms energy: -119.849429 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -368.175359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.175359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.175359 (E_RNA) where: Base-Base interactions energy: -249.674 where: short stacking energy: -106.800 Base-Backbone interact. energy: -0.018 local terms energy: -118.483909 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -360.894859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.894859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.894859 (E_RNA) where: Base-Base interactions energy: -248.818 where: short stacking energy: -111.629 Base-Backbone interact. energy: -0.255 local terms energy: -111.821634 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -32.678 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: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -351.411124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.411124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.411124 (E_RNA) where: Base-Base interactions energy: -246.782 where: short stacking energy: -111.029 Base-Backbone interact. energy: -0.205 local terms energy: -104.424060 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -308.031533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.031533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.031533 (E_RNA) where: Base-Base interactions energy: -206.373 where: short stacking energy: -80.443 Base-Backbone interact. energy: -0.222 local terms energy: -101.436595 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -11.107 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: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -212.065225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.065225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.065225 (E_RNA) where: Base-Base interactions energy: -130.463 where: short stacking energy: -55.085 Base-Backbone interact. energy: 1.133 local terms energy: -82.734695 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -7.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -107.455767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.455767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.455767 (E_RNA) where: Base-Base interactions energy: -41.555 where: short stacking energy: -36.042 Base-Backbone interact. energy: -0.295 local terms energy: -65.605990 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: 2.265 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: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -100.526791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.526791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.526791 (E_RNA) where: Base-Base interactions energy: -35.030 where: short stacking energy: -31.889 Base-Backbone interact. energy: 0.762 local terms energy: -66.258696 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: 2.098 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: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -389.957262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.957262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.957262 (E_RNA) where: Base-Base interactions energy: -260.828 where: short stacking energy: -121.496 Base-Backbone interact. energy: -0.005 local terms energy: -129.123794 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -36.146 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: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -383.170344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.170344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.170344 (E_RNA) where: Base-Base interactions energy: -262.875 where: short stacking energy: -123.338 Base-Backbone interact. energy: -0.359 local terms energy: -119.935664 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -378.309920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.309920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.309920 (E_RNA) where: Base-Base interactions energy: -255.724 where: short stacking energy: -115.062 Base-Backbone interact. energy: -0.167 local terms energy: -122.419331 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -35.845 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -379.355153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.355153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.355153 (E_RNA) where: Base-Base interactions energy: -259.000 where: short stacking energy: -113.817 Base-Backbone interact. energy: -0.633 local terms energy: -119.722111 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -358.868333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.868333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.868333 (E_RNA) where: Base-Base interactions energy: -243.501 where: short stacking energy: -108.083 Base-Backbone interact. energy: -0.409 local terms energy: -114.958065 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -347.715084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.715084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.715084 (E_RNA) where: Base-Base interactions energy: -234.780 where: short stacking energy: -99.379 Base-Backbone interact. energy: -0.129 local terms energy: -112.806796 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -321.137413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.137413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.137413 (E_RNA) where: Base-Base interactions energy: -222.142 where: short stacking energy: -95.298 Base-Backbone interact. energy: -1.395 local terms energy: -97.600231 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -12.685 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: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -236.279329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.279329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.279329 (E_RNA) where: Base-Base interactions energy: -142.168 where: short stacking energy: -67.856 Base-Backbone interact. energy: -0.340 local terms energy: -93.771322 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -20.459 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: 482 Temperature: 1.300000 Total energy: -120.941305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.941305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.941305 (E_RNA) where: Base-Base interactions energy: -44.478 where: short stacking energy: -36.971 Base-Backbone interact. energy: 1.731 local terms energy: -78.194622 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -8.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -103.906150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.906150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.906150 (E_RNA) where: Base-Base interactions energy: -30.140 where: short stacking energy: -25.570 Base-Backbone interact. energy: 0.078 local terms energy: -73.844457 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -14.267 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: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -393.403053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.403053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.403053 (E_RNA) where: Base-Base interactions energy: -267.692 where: short stacking energy: -121.149 Base-Backbone interact. energy: -0.018 local terms energy: -125.692317 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -19.749 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: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -384.725715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.725715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.725715 (E_RNA) where: Base-Base interactions energy: -257.960 where: short stacking energy: -112.187 Base-Backbone interact. energy: -0.209 local terms energy: -126.556552 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -36.877 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: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -371.828521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.828521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.828521 (E_RNA) where: Base-Base interactions energy: -254.559 where: short stacking energy: -115.371 Base-Backbone interact. energy: 0.831 local terms energy: -118.100401 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -365.846801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.846801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.846801 (E_RNA) where: Base-Base interactions energy: -246.607 where: short stacking energy: -107.278 Base-Backbone interact. energy: -0.025 local terms energy: -119.215188 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -353.191801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.191801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.191801 (E_RNA) where: Base-Base interactions energy: -246.871 where: short stacking energy: -103.798 Base-Backbone interact. energy: -0.158 local terms energy: -106.163528 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -321.346712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.346712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.346712 (E_RNA) where: Base-Base interactions energy: -218.043 where: short stacking energy: -90.408 Base-Backbone interact. energy: -0.281 local terms energy: -103.022156 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -24.854 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: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -352.774884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.774884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.774884 (E_RNA) where: Base-Base interactions energy: -237.874 where: short stacking energy: -107.419 Base-Backbone interact. energy: -1.216 local terms energy: -113.685164 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -227.464445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.464445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.464445 (E_RNA) where: Base-Base interactions energy: -140.469 where: short stacking energy: -67.578 Base-Backbone interact. energy: -0.807 local terms energy: -86.189108 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -118.752120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.752120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.752120 (E_RNA) where: Base-Base interactions energy: -53.988 where: short stacking energy: -41.821 Base-Backbone interact. energy: -0.717 local terms energy: -64.047353 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -1.577 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: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -112.274215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.274215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.274215 (E_RNA) where: Base-Base interactions energy: -35.980 where: short stacking energy: -34.033 Base-Backbone interact. energy: -0.549 local terms energy: -75.744632 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -391.124020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.124020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.124020 (E_RNA) where: Base-Base interactions energy: -265.700 where: short stacking energy: -118.989 Base-Backbone interact. energy: -1.719 local terms energy: -123.705183 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -34.717 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: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -377.237692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.237692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.237692 (E_RNA) where: Base-Base interactions energy: -254.521 where: short stacking energy: -111.665 Base-Backbone interact. energy: -0.265 local terms energy: -122.451434 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -376.862092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.862092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.862092 (E_RNA) where: Base-Base interactions energy: -257.868 where: short stacking energy: -118.821 Base-Backbone interact. energy: -0.409 local terms energy: -118.584700 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -372.240837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.240837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.240837 (E_RNA) where: Base-Base interactions energy: -252.932 where: short stacking energy: -109.812 Base-Backbone interact. energy: -0.004 local terms energy: -119.304538 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -34.753 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: 484 Temperature: 1.100000 Total energy: -358.088210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.088210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.088210 (E_RNA) where: Base-Base interactions energy: -248.448 where: short stacking energy: -108.831 Base-Backbone interact. energy: -0.615 local terms energy: -109.024767 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -32.663 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: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -303.115729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.115729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.115729 (E_RNA) where: Base-Base interactions energy: -204.953 where: short stacking energy: -80.839 Base-Backbone interact. energy: -1.586 local terms energy: -96.575884 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -335.253394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.253394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.253394 (E_RNA) where: Base-Base interactions energy: -216.655 where: short stacking energy: -87.558 Base-Backbone interact. energy: -0.847 local terms energy: -117.751337 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -27.146 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: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -231.436967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.436967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.436967 (E_RNA) where: Base-Base interactions energy: -135.391 where: short stacking energy: -58.288 Base-Backbone interact. energy: -1.261 local terms energy: -94.784635 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -117.385298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.385298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.385298 (E_RNA) where: Base-Base interactions energy: -48.219 where: short stacking energy: -36.775 Base-Backbone interact. energy: 1.340 local terms energy: -70.506602 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -104.301975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.301975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.301975 (E_RNA) where: Base-Base interactions energy: -32.022 where: short stacking energy: -24.235 Base-Backbone interact. energy: -0.115 local terms energy: -72.164451 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -13.793 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: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -395.450174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.450174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.450174 (E_RNA) where: Base-Base interactions energy: -268.193 where: short stacking energy: -123.234 Base-Backbone interact. energy: -0.886 local terms energy: -126.371351 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -392.582979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.582979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.582979 (E_RNA) where: Base-Base interactions energy: -264.166 where: short stacking energy: -123.296 Base-Backbone interact. energy: -0.005 local terms energy: -128.411474 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -35.234 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: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -370.390928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.390928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.390928 (E_RNA) where: Base-Base interactions energy: -254.709 where: short stacking energy: -114.726 Base-Backbone interact. energy: -0.068 local terms energy: -115.614233 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -30.793 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: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -376.693923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.693923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.693923 (E_RNA) where: Base-Base interactions energy: -254.168 where: short stacking energy: -113.864 Base-Backbone interact. energy: -0.087 local terms energy: -122.438785 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -361.857883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.857883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.857883 (E_RNA) where: Base-Base interactions energy: -245.700 where: short stacking energy: -113.664 Base-Backbone interact. energy: -0.239 local terms energy: -115.918288 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -363.775545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.775545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.775545 (E_RNA) where: Base-Base interactions energy: -254.764 where: short stacking energy: -114.382 Base-Backbone interact. energy: -0.081 local terms energy: -108.930919 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -281.822371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.822371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.822371 (E_RNA) where: Base-Base interactions energy: -177.144 where: short stacking energy: -80.636 Base-Backbone interact. energy: -0.121 local terms energy: -104.557267 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -227.346688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.346688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.346688 (E_RNA) where: Base-Base interactions energy: -142.531 where: short stacking energy: -67.240 Base-Backbone interact. energy: -0.785 local terms energy: -84.031010 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -116.314714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.314714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.314714 (E_RNA) where: Base-Base interactions energy: -31.022 where: short stacking energy: -27.553 Base-Backbone interact. energy: 0.527 local terms energy: -85.819445 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -5.249 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: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -97.310394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.310394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.310394 (E_RNA) where: Base-Base interactions energy: -38.048 where: short stacking energy: -36.755 Base-Backbone interact. energy: 1.433 local terms energy: -60.695441 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -392.455383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.455383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.455383 (E_RNA) where: Base-Base interactions energy: -269.907 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.002 local terms energy: -122.545947 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -391.101159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.101159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.101159 (E_RNA) where: Base-Base interactions energy: -262.054 where: short stacking energy: -117.241 Base-Backbone interact. energy: -2.930 local terms energy: -126.117152 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -37.056 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: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -377.880843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.880843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.880843 (E_RNA) where: Base-Base interactions energy: -258.909 where: short stacking energy: -113.999 Base-Backbone interact. energy: -0.001 local terms energy: -118.970536 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -365.326523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.326523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.326523 (E_RNA) where: Base-Base interactions energy: -240.600 where: short stacking energy: -117.216 Base-Backbone interact. energy: -0.024 local terms energy: -124.701973 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -17.444 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: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -360.968338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.968338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.968338 (E_RNA) where: Base-Base interactions energy: -251.302 where: short stacking energy: -108.116 Base-Backbone interact. energy: -0.001 local terms energy: -109.665129 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -362.534439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.534439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.534439 (E_RNA) where: Base-Base interactions energy: -250.901 where: short stacking energy: -110.450 Base-Backbone interact. energy: -0.110 local terms energy: -111.523773 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -268.809061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.809061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.809061 (E_RNA) where: Base-Base interactions energy: -161.219 where: short stacking energy: -80.552 Base-Backbone interact. energy: -0.277 local terms energy: -107.314005 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -27.138 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: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -291.929396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.929396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.929396 (E_RNA) where: Base-Base interactions energy: -213.239 where: short stacking energy: -77.916 Base-Backbone interact. energy: -0.351 local terms energy: -78.339039 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -108.222589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.222589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.222589 (E_RNA) where: Base-Base interactions energy: -46.175 where: short stacking energy: -38.170 Base-Backbone interact. energy: -0.446 local terms energy: -61.601680 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -114.239827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.239827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.239827 (E_RNA) where: Base-Base interactions energy: -52.269 where: short stacking energy: -32.983 Base-Backbone interact. energy: -0.467 local terms energy: -61.504084 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: 3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -389.708701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.708701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.708701 (E_RNA) where: Base-Base interactions energy: -264.353 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.258 local terms energy: -125.098090 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -33.582 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: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -386.036600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.036600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.036600 (E_RNA) where: Base-Base interactions energy: -265.930 where: short stacking energy: -124.952 Base-Backbone interact. energy: -0.504 local terms energy: -119.603076 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.018 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: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -369.181533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.181533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.181533 (E_RNA) where: Base-Base interactions energy: -256.047 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.009 local terms energy: -113.124643 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -31.940 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: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -371.289229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.289229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.289229 (E_RNA) where: Base-Base interactions energy: -250.430 where: short stacking energy: -110.239 Base-Backbone interact. energy: -0.106 local terms energy: -120.753817 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -361.852735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.852735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.852735 (E_RNA) where: Base-Base interactions energy: -246.521 where: short stacking energy: -108.322 Base-Backbone interact. energy: -0.221 local terms energy: -115.110468 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -12.401 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: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -368.745961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.745961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.745961 (E_RNA) where: Base-Base interactions energy: -253.730 where: short stacking energy: -116.611 Base-Backbone interact. energy: -1.239 local terms energy: -113.777001 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -28.980 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: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -221.399781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.399781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.399781 (E_RNA) where: Base-Base interactions energy: -132.032 where: short stacking energy: -57.336 Base-Backbone interact. energy: -0.910 local terms energy: -88.458118 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -302.477100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.477100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.477100 (E_RNA) where: Base-Base interactions energy: -198.396 where: short stacking energy: -79.275 Base-Backbone interact. energy: -0.766 local terms energy: -103.314629 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -121.003404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.003404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.003404 (E_RNA) where: Base-Base interactions energy: -53.852 where: short stacking energy: -24.020 Base-Backbone interact. energy: -0.316 local terms energy: -66.835387 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: 5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -122.697450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.697450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.697450 (E_RNA) where: Base-Base interactions energy: -50.129 where: short stacking energy: -42.488 Base-Backbone interact. energy: -0.136 local terms energy: -72.432774 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -7.119 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: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -393.409198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.409198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.409198 (E_RNA) where: Base-Base interactions energy: -272.500 where: short stacking energy: -124.807 Base-Backbone interact. energy: -0.004 local terms energy: -120.906035 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -36.473 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: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -375.031045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.031045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.031045 (E_RNA) where: Base-Base interactions energy: -257.366 where: short stacking energy: -116.638 Base-Backbone interact. energy: -0.485 local terms energy: -117.179598 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -34.734 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: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -376.663985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.663985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.663985 (E_RNA) where: Base-Base interactions energy: -262.061 where: short stacking energy: -117.780 Base-Backbone interact. energy: -1.187 local terms energy: -113.415313 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.310 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: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -368.101177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.101177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.101177 (E_RNA) where: Base-Base interactions energy: -242.501 where: short stacking energy: -111.727 Base-Backbone interact. energy: -0.056 local terms energy: -125.544805 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -37.750 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -365.849116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.849116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.849116 (E_RNA) where: Base-Base interactions energy: -253.032 where: short stacking energy: -109.241 Base-Backbone interact. energy: -0.030 local terms energy: -112.787080 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -358.603209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.603209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.603209 (E_RNA) where: Base-Base interactions energy: -243.868 where: short stacking energy: -109.073 Base-Backbone interact. energy: -0.386 local terms energy: -114.349335 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -17.955 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: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -299.243178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.243178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.243178 (E_RNA) where: Base-Base interactions energy: -205.923 where: short stacking energy: -82.991 Base-Backbone interact. energy: -0.349 local terms energy: -92.971469 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -20.094 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: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -222.418826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.418826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.418826 (E_RNA) where: Base-Base interactions energy: -148.462 where: short stacking energy: -67.561 Base-Backbone interact. energy: -1.088 local terms energy: -72.869229 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -13.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -106.517597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.517597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.517597 (E_RNA) where: Base-Base interactions energy: -40.646 where: short stacking energy: -22.977 Base-Backbone interact. energy: -0.701 local terms energy: -65.170076 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: 0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -113.395255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.395255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.395255 (E_RNA) where: Base-Base interactions energy: -46.777 where: short stacking energy: -40.033 Base-Backbone interact. energy: -0.178 local terms energy: -66.440617 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -5.569 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: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -393.285394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.285394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.285394 (E_RNA) where: Base-Base interactions energy: -263.523 where: short stacking energy: -119.047 Base-Backbone interact. energy: -0.251 local terms energy: -129.511452 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -372.971599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.971599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.971599 (E_RNA) where: Base-Base interactions energy: -257.701 where: short stacking energy: -114.640 Base-Backbone interact. energy: -0.011 local terms energy: -115.259778 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -31.438 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: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -383.514934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.514934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.514934 (E_RNA) where: Base-Base interactions energy: -263.593 where: short stacking energy: -113.553 Base-Backbone interact. energy: -0.120 local terms energy: -119.801948 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -378.130830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.130830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.130830 (E_RNA) where: Base-Base interactions energy: -254.885 where: short stacking energy: -123.099 Base-Backbone interact. energy: -0.163 local terms energy: -123.083191 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -361.207230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.207230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.207230 (E_RNA) where: Base-Base interactions energy: -243.901 where: short stacking energy: -106.978 Base-Backbone interact. energy: -0.143 local terms energy: -117.163926 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -304.657179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.657179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.657179 (E_RNA) where: Base-Base interactions energy: -206.785 where: short stacking energy: -85.052 Base-Backbone interact. energy: 0.180 local terms energy: -98.052170 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -334.401361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.401361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.401361 (E_RNA) where: Base-Base interactions energy: -228.455 where: short stacking energy: -93.648 Base-Backbone interact. energy: -0.062 local terms energy: -105.884506 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -228.326878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.326878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.326878 (E_RNA) where: Base-Base interactions energy: -137.521 where: short stacking energy: -50.087 Base-Backbone interact. energy: -0.317 local terms energy: -90.488715 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -18.302 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: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -147.941494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.941494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.941494 (E_RNA) where: Base-Base interactions energy: -74.459 where: short stacking energy: -46.788 Base-Backbone interact. energy: 0.933 local terms energy: -74.415849 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -0.776 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -108.904113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.904113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.904113 (E_RNA) where: Base-Base interactions energy: -40.587 where: short stacking energy: -30.676 Base-Backbone interact. energy: -0.660 local terms energy: -67.656526 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: 0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -396.482643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.482643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.482643 (E_RNA) where: Base-Base interactions energy: -265.499 where: short stacking energy: -121.832 Base-Backbone interact. energy: -0.017 local terms energy: -130.966544 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -38.962 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: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -375.384361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.384361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.384361 (E_RNA) where: Base-Base interactions energy: -251.308 where: short stacking energy: -115.305 Base-Backbone interact. energy: -0.543 local terms energy: -123.533247 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -385.617998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.617998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.617998 (E_RNA) where: Base-Base interactions energy: -270.848 where: short stacking energy: -109.173 Base-Backbone interact. energy: -0.061 local terms energy: -114.708781 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -369.338002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.338002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.338002 (E_RNA) where: Base-Base interactions energy: -251.064 where: short stacking energy: -107.807 Base-Backbone interact. energy: -0.154 local terms energy: -118.119228 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -372.819726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.819726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.819726 (E_RNA) where: Base-Base interactions energy: -249.283 where: short stacking energy: -107.630 Base-Backbone interact. energy: -0.013 local terms energy: -123.523700 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -38.286 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: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -301.069275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.069275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.069275 (E_RNA) where: Base-Base interactions energy: -204.136 where: short stacking energy: -78.980 Base-Backbone interact. energy: -0.204 local terms energy: -96.729172 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -13.819 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: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -309.717580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.717580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.717580 (E_RNA) where: Base-Base interactions energy: -202.940 where: short stacking energy: -88.068 Base-Backbone interact. energy: -0.007 local terms energy: -106.769774 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -12.178 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: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -232.985602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.985602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.985602 (E_RNA) where: Base-Base interactions energy: -135.743 where: short stacking energy: -67.822 Base-Backbone interact. energy: -1.271 local terms energy: -95.972425 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -149.560343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.560343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.560343 (E_RNA) where: Base-Base interactions energy: -83.888 where: short stacking energy: -32.844 Base-Backbone interact. energy: -0.950 local terms energy: -64.722830 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -102.031495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.031495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.031495 (E_RNA) where: Base-Base interactions energy: -26.196 where: short stacking energy: -25.553 Base-Backbone interact. energy: -0.234 local terms energy: -75.601600 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -3.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -393.742412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.742412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.742412 (E_RNA) where: Base-Base interactions energy: -268.921 where: short stacking energy: -129.986 Base-Backbone interact. energy: -0.053 local terms energy: -124.767982 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -38.238 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: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -386.681049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.681049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.681049 (E_RNA) where: Base-Base interactions energy: -266.200 where: short stacking energy: -114.901 Base-Backbone interact. energy: -0.019 local terms energy: -120.462756 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -32.969 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: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -379.581908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.581908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.581908 (E_RNA) where: Base-Base interactions energy: -254.229 where: short stacking energy: -117.537 Base-Backbone interact. energy: -0.047 local terms energy: -125.306327 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -365.623339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.623339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.623339 (E_RNA) where: Base-Base interactions energy: -249.481 where: short stacking energy: -107.317 Base-Backbone interact. energy: -0.091 local terms energy: -116.051379 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -367.134415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.134415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.134415 (E_RNA) where: Base-Base interactions energy: -249.996 where: short stacking energy: -113.257 Base-Backbone interact. energy: -0.028 local terms energy: -117.111267 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -34.785 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: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -324.930121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.930121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.930121 (E_RNA) where: Base-Base interactions energy: -214.436 where: short stacking energy: -92.930 Base-Backbone interact. energy: -1.240 local terms energy: -109.254359 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -318.879830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.879830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.879830 (E_RNA) where: Base-Base interactions energy: -218.601 where: short stacking energy: -85.779 Base-Backbone interact. energy: 1.288 local terms energy: -101.566645 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -22.859 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: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -198.568962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.568962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.568962 (E_RNA) where: Base-Base interactions energy: -114.869 where: short stacking energy: -45.311 Base-Backbone interact. energy: 1.198 local terms energy: -84.897481 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -4.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -114.614083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.614083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.614083 (E_RNA) where: Base-Base interactions energy: -37.070 where: short stacking energy: -29.222 Base-Backbone interact. energy: 0.989 local terms energy: -78.532611 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -100.294107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.294107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.294107 (E_RNA) where: Base-Base interactions energy: -32.529 where: short stacking energy: -32.290 Base-Backbone interact. energy: -0.099 local terms energy: -67.666530 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -394.496235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.496235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.496235 (E_RNA) where: Base-Base interactions energy: -272.352 where: short stacking energy: -117.815 Base-Backbone interact. energy: -0.028 local terms energy: -122.116753 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -376.203406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.203406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.203406 (E_RNA) where: Base-Base interactions energy: -262.992 where: short stacking energy: -113.507 Base-Backbone interact. energy: 1.644 local terms energy: -114.855316 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -20.351 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: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -376.496133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.496133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.496133 (E_RNA) where: Base-Base interactions energy: -262.524 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.016 local terms energy: -113.956087 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -361.876104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.876104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.876104 (E_RNA) where: Base-Base interactions energy: -241.845 where: short stacking energy: -103.900 Base-Backbone interact. energy: -0.576 local terms energy: -119.455243 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -37.928 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: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -344.269076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.269076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.269076 (E_RNA) where: Base-Base interactions energy: -231.412 where: short stacking energy: -101.364 Base-Backbone interact. energy: -0.066 local terms energy: -112.791190 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -345.174008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.174008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.174008 (E_RNA) where: Base-Base interactions energy: -235.679 where: short stacking energy: -105.797 Base-Backbone interact. energy: -0.727 local terms energy: -108.767875 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -316.504804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.504804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.504804 (E_RNA) where: Base-Base interactions energy: -215.974 where: short stacking energy: -84.831 Base-Backbone interact. energy: -0.082 local terms energy: -100.448514 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -24.069 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: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -214.829291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.829291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.829291 (E_RNA) where: Base-Base interactions energy: -137.173 where: short stacking energy: -69.368 Base-Backbone interact. energy: -0.886 local terms energy: -76.770029 where: bonds (distance) C4'-P energy: -9.811 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -19.114 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: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -118.061697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.061697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.061697 (E_RNA) where: Base-Base interactions energy: -54.357 where: short stacking energy: -37.379 Base-Backbone interact. energy: -0.733 local terms energy: -62.972328 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -3.685 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -105.592093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.592093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.592093 (E_RNA) where: Base-Base interactions energy: -42.420 where: short stacking energy: -32.655 Base-Backbone interact. energy: -0.309 local terms energy: -62.863071 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: 1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -394.010925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.010925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.010925 (E_RNA) where: Base-Base interactions energy: -275.754 where: short stacking energy: -119.857 Base-Backbone interact. energy: -0.082 local terms energy: -118.174841 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -374.719004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.719004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.719004 (E_RNA) where: Base-Base interactions energy: -259.465 where: short stacking energy: -119.002 Base-Backbone interact. energy: -0.039 local terms energy: -115.215368 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -373.865848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.865848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.865848 (E_RNA) where: Base-Base interactions energy: -252.848 where: short stacking energy: -115.220 Base-Backbone interact. energy: -0.323 local terms energy: -120.694697 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -368.107619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.107619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.107619 (E_RNA) where: Base-Base interactions energy: -260.271 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.049 local terms energy: -107.786873 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -336.940221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.940221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.940221 (E_RNA) where: Base-Base interactions energy: -224.388 where: short stacking energy: -93.673 Base-Backbone interact. energy: -1.222 local terms energy: -111.329800 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -350.606960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.606960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.606960 (E_RNA) where: Base-Base interactions energy: -240.650 where: short stacking energy: -105.381 Base-Backbone interact. energy: -0.232 local terms energy: -109.725629 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -300.840684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.840684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.840684 (E_RNA) where: Base-Base interactions energy: -192.211 where: short stacking energy: -78.156 Base-Backbone interact. energy: -1.263 local terms energy: -107.366417 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -209.516621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.516621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.516621 (E_RNA) where: Base-Base interactions energy: -131.155 where: short stacking energy: -54.200 Base-Backbone interact. energy: -0.431 local terms energy: -77.930651 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -4.420 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -125.117354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117354 (E_RNA) where: Base-Base interactions energy: -54.659 where: short stacking energy: -37.601 Base-Backbone interact. energy: 1.781 local terms energy: -72.239092 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -10.601 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: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -120.987435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.987435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.987435 (E_RNA) where: Base-Base interactions energy: -38.548 where: short stacking energy: -32.282 Base-Backbone interact. energy: -0.180 local terms energy: -82.259322 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -11.561 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: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -385.733521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.733521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.733521 (E_RNA) where: Base-Base interactions energy: -264.209 where: short stacking energy: -117.625 Base-Backbone interact. energy: -0.324 local terms energy: -121.199920 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -368.337499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.337499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.337499 (E_RNA) where: Base-Base interactions energy: -249.682 where: short stacking energy: -109.637 Base-Backbone interact. energy: -0.652 local terms energy: -118.003302 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -18.455 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: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -367.830437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.830437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.830437 (E_RNA) where: Base-Base interactions energy: -247.313 where: short stacking energy: -112.164 Base-Backbone interact. energy: -0.119 local terms energy: -120.399096 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -365.210484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.210484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.210484 (E_RNA) where: Base-Base interactions energy: -254.223 where: short stacking energy: -113.409 Base-Backbone interact. energy: -0.161 local terms energy: -110.826627 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -362.730510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.730510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.730510 (E_RNA) where: Base-Base interactions energy: -237.317 where: short stacking energy: -109.327 Base-Backbone interact. energy: 0.686 local terms energy: -126.099567 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -35.899 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: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -344.620328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.620328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.620328 (E_RNA) where: Base-Base interactions energy: -230.633 where: short stacking energy: -98.847 Base-Backbone interact. energy: -0.086 local terms energy: -113.901414 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -32.777 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: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -321.275643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.275643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.275643 (E_RNA) where: Base-Base interactions energy: -212.770 where: short stacking energy: -89.530 Base-Backbone interact. energy: -0.435 local terms energy: -108.070946 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -26.880 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: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -216.121159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.121159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.121159 (E_RNA) where: Base-Base interactions energy: -130.981 where: short stacking energy: -62.969 Base-Backbone interact. energy: 0.789 local terms energy: -85.929088 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -111.620369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.620369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.620369 (E_RNA) where: Base-Base interactions energy: -34.313 where: short stacking energy: -28.630 Base-Backbone interact. energy: -0.323 local terms energy: -76.983752 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: 0.911 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: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -107.401139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.401139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.401139 (E_RNA) where: Base-Base interactions energy: -33.559 where: short stacking energy: -31.571 Base-Backbone interact. energy: 0.778 local terms energy: -74.619407 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: 1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -386.596767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.596767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.596767 (E_RNA) where: Base-Base interactions energy: -260.457 where: short stacking energy: -116.226 Base-Backbone interact. energy: -0.105 local terms energy: -126.035136 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -378.441518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.441518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.441518 (E_RNA) where: Base-Base interactions energy: -254.377 where: short stacking energy: -112.484 Base-Backbone interact. energy: -0.241 local terms energy: -123.824166 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -382.799036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.799036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.799036 (E_RNA) where: Base-Base interactions energy: -259.830 where: short stacking energy: -114.973 Base-Backbone interact. energy: -0.731 local terms energy: -122.238312 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -379.073707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.073707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.073707 (E_RNA) where: Base-Base interactions energy: -251.952 where: short stacking energy: -115.402 Base-Backbone interact. energy: -0.483 local terms energy: -126.638982 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -363.358614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.358614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.358614 (E_RNA) where: Base-Base interactions energy: -245.501 where: short stacking energy: -116.692 Base-Backbone interact. energy: -0.580 local terms energy: -117.277556 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -357.715813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.715813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.715813 (E_RNA) where: Base-Base interactions energy: -245.114 where: short stacking energy: -98.924 Base-Backbone interact. energy: -0.637 local terms energy: -111.965183 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -36.306 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: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -305.529884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.529884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.529884 (E_RNA) where: Base-Base interactions energy: -204.763 where: short stacking energy: -86.830 Base-Backbone interact. energy: 0.693 local terms energy: -101.459994 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -25.181 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: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -226.163257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.163257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.163257 (E_RNA) where: Base-Base interactions energy: -129.601 where: short stacking energy: -71.008 Base-Backbone interact. energy: -0.071 local terms energy: -96.491000 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -17.103 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: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -151.522419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.522419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.522419 (E_RNA) where: Base-Base interactions energy: -73.708 where: short stacking energy: -42.630 Base-Backbone interact. energy: -0.563 local terms energy: -77.250682 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -17.181 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: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -106.295451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.295451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.295451 (E_RNA) where: Base-Base interactions energy: -33.510 where: short stacking energy: -27.264 Base-Backbone interact. energy: -1.813 local terms energy: -70.972552 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: 2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -386.803272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.803272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.803272 (E_RNA) where: Base-Base interactions energy: -272.770 where: short stacking energy: -119.469 Base-Backbone interact. energy: -0.690 local terms energy: -113.342784 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -34.429 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: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -388.618329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.618329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.618329 (E_RNA) where: Base-Base interactions energy: -266.494 where: short stacking energy: -119.892 Base-Backbone interact. energy: -0.617 local terms energy: -121.507525 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -18.121 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: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -374.386261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.386261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.386261 (E_RNA) where: Base-Base interactions energy: -251.534 where: short stacking energy: -117.336 Base-Backbone interact. energy: -0.559 local terms energy: -122.292839 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -37.128 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: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -377.685614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.685614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.685614 (E_RNA) where: Base-Base interactions energy: -259.328 where: short stacking energy: -114.599 Base-Backbone interact. energy: -1.058 local terms energy: -117.298709 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -37.669 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: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -355.276970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.276970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.276970 (E_RNA) where: Base-Base interactions energy: -243.434 where: short stacking energy: -109.511 Base-Backbone interact. energy: -0.848 local terms energy: -110.995253 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -356.300298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.300298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.300298 (E_RNA) where: Base-Base interactions energy: -233.224 where: short stacking energy: -102.277 Base-Backbone interact. energy: -0.088 local terms energy: -122.988531 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -263.706694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.706694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.706694 (E_RNA) where: Base-Base interactions energy: -171.981 where: short stacking energy: -77.576 Base-Backbone interact. energy: -0.346 local terms energy: -91.379699 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -18.540 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: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -214.296637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.296637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.296637 (E_RNA) where: Base-Base interactions energy: -124.210 where: short stacking energy: -61.380 Base-Backbone interact. energy: -0.667 local terms energy: -89.419803 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -116.452549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.452549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.452549 (E_RNA) where: Base-Base interactions energy: -39.799 where: short stacking energy: -28.433 Base-Backbone interact. energy: -0.326 local terms energy: -76.327647 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -5.571 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: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -108.850325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.850325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.850325 (E_RNA) where: Base-Base interactions energy: -40.334 where: short stacking energy: -36.119 Base-Backbone interact. energy: -0.297 local terms energy: -68.218872 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -5.061 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: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -393.983455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.983455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.983455 (E_RNA) where: Base-Base interactions energy: -274.203 where: short stacking energy: -119.141 Base-Backbone interact. energy: -0.286 local terms energy: -119.494517 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -36.164 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: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -391.197054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.197054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.197054 (E_RNA) where: Base-Base interactions energy: -260.780 where: short stacking energy: -119.699 Base-Backbone interact. energy: -0.432 local terms energy: -129.984669 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -391.395375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.395375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.395375 (E_RNA) where: Base-Base interactions energy: -267.393 where: short stacking energy: -117.127 Base-Backbone interact. energy: -0.001 local terms energy: -124.001300 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -20.584 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: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -378.581776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.581776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.581776 (E_RNA) where: Base-Base interactions energy: -258.918 where: short stacking energy: -112.803 Base-Backbone interact. energy: -0.179 local terms energy: -119.485227 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -357.481709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.481709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.481709 (E_RNA) where: Base-Base interactions energy: -251.720 where: short stacking energy: -111.077 Base-Backbone interact. energy: -0.242 local terms energy: -105.519243 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -13.462 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: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -356.979053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.979053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.979053 (E_RNA) where: Base-Base interactions energy: -240.434 where: short stacking energy: -105.335 Base-Backbone interact. energy: -0.271 local terms energy: -116.274484 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -32.631 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: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -242.794702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.794702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.794702 (E_RNA) where: Base-Base interactions energy: -162.994 where: short stacking energy: -83.845 Base-Backbone interact. energy: -0.156 local terms energy: -79.644876 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -212.270895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.270895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.270895 (E_RNA) where: Base-Base interactions energy: -136.027 where: short stacking energy: -68.005 Base-Backbone interact. energy: -0.242 local terms energy: -76.001662 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -11.397 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: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -107.435856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.435856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.435856 (E_RNA) where: Base-Base interactions energy: -35.547 where: short stacking energy: -23.748 Base-Backbone interact. energy: -1.410 local terms energy: -70.477934 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: 5.736 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: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -111.639781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.639781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.639781 (E_RNA) where: Base-Base interactions energy: -36.176 where: short stacking energy: -33.744 Base-Backbone interact. energy: -0.990 local terms energy: -74.473311 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/aptamer-3b138462_01 DONE DONE DONE DONE DONE DONE DONE DONE